Two-state model based on the block-localized wave function method

Journal of Chemical Physics

Volumn 126, Issue 22, 2007, Pages

  Mo, Yirong ^a  

^a WESTERN MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; QUANTUM THEORY; SOLUTIONS;

ELECTRONIC COUPLING ENERGY; IONIC RESONANCE STRUCTURE; SOLVATOCHROMIC SHIFTS; THIOFORMAMIDE; TWO-STATE MODEL;

ELECTRONIC STRUCTURE;

FORMAMIDE; FORMAMIDE DERIVATIVE; THIOFORMAMIDE; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; MONTE CARLO METHOD; PHYSICAL CHEMISTRY; THERMODYNAMICS;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; FORMAMIDES; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MONTE CARLO METHOD; THERMODYNAMICS; WATER;

EID: 34250713384     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2746026     Document Type: Article

References (163)

1. L. C. Pauling, The Nature of the Chemical Bond, 3rd ed. (Cornell University Press, Ithaca, NY, 1960).
2. G. W. Wheland, Resonance in Organic Chemistry (Wiley, New York, 1955).
3. J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.37.481 37, 481 (1931); J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.38.1109 37, 1109 (1931); L. Pauling, J. Am. Chem. Soc. 0002-7863 10.1021/ja01360a004 53, 3225 (1931); L. Pauling, J. Am. Chem. Soc. 53, 1367 (1931).
4. J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.37.481 37, 481 (1931); J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.38.1109 37, 1109 (1931); L. Pauling, J. Am. Chem. Soc. 0002-7863 10.1021/ja01360a004 53, 3225 (1931); L. Pauling, J. Am. Chem. Soc. 53, 1367 (1931).
5. J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.37.481 37, 481 (1931); J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.38.1109 37, 1109 (1931); L. Pauling, J. Am. Chem. Soc. 0002-7863 10.1021/ja01360a004 53, 3225 (1931); L. Pauling, J. Am. Chem. Soc. 53, 1367 (1931).
6. J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.37.481 37, 481 (1931); J. C. Slater, Phys. Rev. 0031-899X 10.1103/PhysRev.38.1109 37, 1109 (1931); L. Pauling, J. Am. Chem. Soc. 0002-7863 10.1021/ja01360a004 53, 3225 (1931); L. Pauling, J. Am. Chem. Soc. 53, 1367 (1931).
7. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
8. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
9. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
10. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
11. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
12. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
13. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
14. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
15. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
16. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
17. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
18. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
19. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
20. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
21. Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002); Special Issue: 90 Years of Chemical Bonding, edited by, G. Frenking, J. Comput. Chem. 0192-8651 28, (2007); G. A. Gallup, R. L. Vance, J. R. Collins, and J. M. Norbeck, Adv. Quantum Chem. 0065-3276 16, 229 (1982); D. L. Cooper, J. Gerratt, and M. Raimondi, Nature (London) 0028-0836 10.1038/323699a0 323, 699 (1986); D. L. Cooper, J. Gerratt, and M. Raimondi, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00005a014 91, 929 (1991); P. C. Hiberty, THEOCHEM 0166-1280 398-399, 35 (1997); T. Thorsteinsson and D. L. Cooper, J. Math. Chem. 0259-9791 10.1023/A:1019100703879 23, 105 (1998); W. Wu and S. Shaik, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00011-1 301, 37 (1999); R. Mcweeny, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)74:2<87::AID-QUA5>3. 0.CO;2-E 74, 87 (1999); F. Dijkstra and J. H. van Lenthe, J. Chem. Phys. 0021-9606 10.1063/1.482021 113, 2100 (2000); J. Li and R. McWeeny, Int. J. Quantum Chem. 0020-7608 10.1002/qua.10293 89, 208 (2002); P. C. Hiberty and S. Shaik, J. Comput. Chem. 0192-8651 10.1002/jcc.20478 28, 137 (2007); W. Wu, A. Wu, Y. Mo, M. Lin, and Q. Zhang, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)67:5<287::AID-QUA2>3.0.CO;2-R 67, 287 (1998); W. Wu, L. Song, Y. Mo, and Q. Zhang, XIAMEN-99, an ab initio spin-free valence bond (VB) program, Xiamen University, Xiamen, 2000; L. Song, Y. Mo, Q. Zhang, and W. Wu, J. Comput. Chem. 26, 514 (2005).
22. S. Shaik and A. Shurki, Angew. Chem., Int. Ed. 38, 586 (1999).
23. A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 0002-7863 10.1021/ja00540a008 102, 6218 (1980); J. Åqvist and A. Warshel, Chem. Rev. (Washington, D.C.) 93, 2523 (1993).
24. A. Warshel and R. M. Weiss, J. Am. Chem. Soc. 0002-7863 10.1021/ja00540a008 102, 6218 (1980); J. Åqvist and A. Warshel, Chem. Rev. (Washington, D.C.) 93, 2523 (1993).
25. A. Warshel, Computer Simulation of Chemical Reactions in Enzymes and Solutions (Wiley, New York, 1991).
26. Y.-T. Chang and W. H. Miller, J. Phys. Chem. 94, 5884 (1990).
27. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
28. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
29. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
30. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
31. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
32. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
33. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
34. F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00031a011 114, 1606 (1992); J. M. Cullen, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560560205 56, 97 (1995); P. Grochowski, B. Lesyng, P. Baa, and J. A. McCammon, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097- 461X(1996)60:6<1143::AID-QUA4>3.0.CO;2-# 60, 1143 (1998); D. E. Sagnella and M. E. Tuckerman, J. Chem. Phys. 0021-9606 10.1063/1.475586 108, 2073 (1998); A. Shurki and H. A. Crown, J. Phys. Chem. B 1089-5647 10.1021/jp054913x 109, 23638 (2005); C. M. Maupin, K. F. Wong, A. V. Soudackov, S. Kim, and G. A. Voth, J. Phys. Chem. A 1089-5639 10.1021/jp053596r 110, 631 (2006); M. J. Bearpark, M. Boggio-Pasqua, M. A. Robb, and F. Ogliaro, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0113-5 116, 670 (2006); M. Linares, B. Braida, and S. Humbel, J. Phys. Chem. A 110, 2505 (2006).
35. G. Chen, D. Lu, and W. A. Goddard III, J. Chem. Phys. 0021-9606 10.1063/1.467302 101, 5860 (1994); D. Lu, G. Chen, J. W. Perry, and W. A. Goddard III, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a037 116, 10679 (1994); W. H. Thompson, M. Blanchard-Desce, and J. T. Hynes, J. Phys. Chem. A 1089-5639 10.1021/jp981916j 102, 7712 (1998); W. H. Thompson, M. Blanchard-Desce, V. Alain, J. Muller, A. Fort, M. Barzoukas, and J. T. Hynes, J. Phys. Chem. A 103, 3766 (1999).
36. G. Chen, D. Lu, and W. A. Goddard III, J. Chem. Phys. 0021-9606 10.1063/1.467302 101, 5860 (1994); D. Lu, G. Chen, J. W. Perry, and W. A. Goddard III, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a037 116, 10679 (1994); W. H. Thompson, M. Blanchard-Desce, and J. T. Hynes, J. Phys. Chem. A 1089-5639 10.1021/jp981916j 102, 7712 (1998); W. H. Thompson, M. Blanchard-Desce, V. Alain, J. Muller, A. Fort, M. Barzoukas, and J. T. Hynes, J. Phys. Chem. A 103, 3766 (1999).
37. G. Chen, D. Lu, and W. A. Goddard III, J. Chem. Phys. 0021-9606 10.1063/1.467302 101, 5860 (1994); D. Lu, G. Chen, J. W. Perry, and W. A. Goddard III, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a037 116, 10679 (1994); W. H. Thompson, M. Blanchard-Desce, and J. T. Hynes, J. Phys. Chem. A 1089-5639 10.1021/jp981916j 102, 7712 (1998); W. H. Thompson, M. Blanchard-Desce, V. Alain, J. Muller, A. Fort, M. Barzoukas, and J. T. Hynes, J. Phys. Chem. A 103, 3766 (1999).
38. G. Chen, D. Lu, and W. A. Goddard III, J. Chem. Phys. 0021-9606 10.1063/1.467302 101, 5860 (1994); D. Lu, G. Chen, J. W. Perry, and W. A. Goddard III, J. Am. Chem. Soc. 0002-7863 10.1021/ja00102a037 116, 10679 (1994); W. H. Thompson, M. Blanchard-Desce, and J. T. Hynes, J. Phys. Chem. A 1089-5639 10.1021/jp981916j 102, 7712 (1998); W. H. Thompson, M. Blanchard-Desce, V. Alain, J. Muller, A. Fort, M. Barzoukas, and J. T. Hynes, J. Phys. Chem. A 103, 3766 (1999).
39. S. Shaik and P. C. Hiberty, Adv. Quantum Chem. 26, 99 (1995).
40. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.470962 104, 2056 (1996); P. Baa, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 100, 2535 (1996); R. Vuilleumier and D. Borgis, Isr. J. Chem. 0021-2148 39, 457 (1999); T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1497157 117, 5839 (2002); S. M. Valone and S. R. Atlas, J. Chem. Phys. 0021-9606 10.1063/1.1676118 120, 7262 (2004); H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, J. Chem. Theory Comput. 2, 1237 (2006).
41. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.470962 104, 2056 (1996); P. Baa, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 100, 2535 (1996); R. Vuilleumier and D. Borgis, Isr. J. Chem. 0021-2148 39, 457 (1999); T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1497157 117, 5839 (2002); S. M. Valone and S. R. Atlas, J. Chem. Phys. 0021-9606 10.1063/1.1676118 120, 7262 (2004); H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, J. Chem. Theory Comput. 2, 1237 (2006).
42. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.470962 104, 2056 (1996); P. Baa, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 100, 2535 (1996); R. Vuilleumier and D. Borgis, Isr. J. Chem. 0021-2148 39, 457 (1999); T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1497157 117, 5839 (2002); S. M. Valone and S. R. Atlas, J. Chem. Phys. 0021-9606 10.1063/1.1676118 120, 7262 (2004); H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, J. Chem. Theory Comput. 2, 1237 (2006).
43. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.470962 104, 2056 (1996); P. Baa, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 100, 2535 (1996); R. Vuilleumier and D. Borgis, Isr. J. Chem. 0021-2148 39, 457 (1999); T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1497157 117, 5839 (2002); S. M. Valone and S. R. Atlas, J. Chem. Phys. 0021-9606 10.1063/1.1676118 120, 7262 (2004); H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, J. Chem. Theory Comput. 2, 1237 (2006).
44. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.470962 104, 2056 (1996); P. Baa, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 100, 2535 (1996); R. Vuilleumier and D. Borgis, Isr. J. Chem. 0021-2148 39, 457 (1999); T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1497157 117, 5839 (2002); S. M. Valone and S. R. Atlas, J. Chem. Phys. 0021-9606 10.1063/1.1676118 120, 7262 (2004); H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, J. Chem. Theory Comput. 2, 1237 (2006).
45. J. Lobaugh and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.470962 104, 2056 (1996); P. Baa, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Am. Chem. Soc. 0002-7863 100, 2535 (1996); R. Vuilleumier and D. Borgis, Isr. J. Chem. 0021-2148 39, 457 (1999); T. J. F. Day, A. V. Soudackov, M. Cuma, U. W. Schmitt, and G. A. Voth, J. Chem. Phys. 0021-9606 10.1063/1.1497157 117, 5839 (2002); S. M. Valone and S. R. Atlas, J. Chem. Phys. 0021-9606 10.1063/1.1676118 120, 7262 (2004); H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, J. Chem. Theory Comput. 2, 1237 (2006).
46. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 1089-5647 10.1021/jp9818131 102, 5547 (1998); Y. Kim, J. C. Corchado, J. Vill̀, J. Xing, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.480846 112, 2718 (2000); T. V. Albu, J. C. Corchado, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp011951h 105, 8465 (2001); H. B. Schlegel and J. L. Sonnenberg, J. Chem. Theory Comput. 2, 905 (2006).
47. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 1089-5647 10.1021/jp9818131 102, 5547 (1998); Y. Kim, J. C. Corchado, J. Vill̀, J. Xing, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.480846 112, 2718 (2000); T. V. Albu, J. C. Corchado, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp011951h 105, 8465 (2001); H. B. Schlegel and J. L. Sonnenberg, J. Chem. Theory Comput. 2, 905 (2006).
48. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 1089-5647 10.1021/jp9818131 102, 5547 (1998); Y. Kim, J. C. Corchado, J. Vill̀, J. Xing, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.480846 112, 2718 (2000); T. V. Albu, J. C. Corchado, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp011951h 105, 8465 (2001); H. B. Schlegel and J. L. Sonnenberg, J. Chem. Theory Comput. 2, 905 (2006).
49. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 1089-5647 10.1021/jp9818131 102, 5547 (1998); Y. Kim, J. C. Corchado, J. Vill̀, J. Xing, and D. G. Truhlar, J. Chem. Phys. 0021-9606 10.1063/1.480846 112, 2718 (2000); T. V. Albu, J. C. Corchado, and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp011951h 105, 8465 (2001); H. B. Schlegel and J. L. Sonnenberg, J. Chem. Theory Comput. 2, 905 (2006).
50. U. W. Schmitt and G. A. Voth, J. Chem. Phys. 111, 9361 (1999).
51. A. Pross and S. Shaik, Acc. Chem. Res. 16, 363 (1983).
52. R. Vuilleumier and D. Borgis, Chem. Phys. Lett. 284, 71 (1998).
53. G. Y. Hong, E. Rosta, and A. Warshel, J. Phys. Chem. B 110, 19570 (2006).
54. M. Barzoukas, A. Fort, and M. Blanchard-Desce, J. Nonlinear Opt. Phys. Mater. 0218-8635 10.1142/S0218863596000532 5, 757 (1996); M. Barzoukas, C. Runser, A. Fort, and M. Blanchard-Desce, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00586-6 257, 531 (1996); C. Castiglioni, M. Del Zoppo, and G. Zerbi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.13319 53, 13319 (1996); M. Blanchard-Desce and M. Barzoukas, J. Opt. Soc. Am. B 15, 302 (1998).
55. M. Barzoukas, A. Fort, and M. Blanchard-Desce, J. Nonlinear Opt. Phys. Mater. 0218-8635 10.1142/S0218863596000532 5, 757 (1996); M. Barzoukas, C. Runser, A. Fort, and M. Blanchard-Desce, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00586-6 257, 531 (1996); C. Castiglioni, M. Del Zoppo, and G. Zerbi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.13319 53, 13319 (1996); M. Blanchard-Desce and M. Barzoukas, J. Opt. Soc. Am. B 15, 302 (1998).
56. M. Barzoukas, A. Fort, and M. Blanchard-Desce, J. Nonlinear Opt. Phys. Mater. 0218-8635 10.1142/S0218863596000532 5, 757 (1996); M. Barzoukas, C. Runser, A. Fort, and M. Blanchard-Desce, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00586-6 257, 531 (1996); C. Castiglioni, M. Del Zoppo, and G. Zerbi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.13319 53, 13319 (1996); M. Blanchard-Desce and M. Barzoukas, J. Opt. Soc. Am. B 15, 302 (1998).
57. M. Barzoukas, A. Fort, and M. Blanchard-Desce, J. Nonlinear Opt. Phys. Mater. 0218-8635 10.1142/S0218863596000532 5, 757 (1996); M. Barzoukas, C. Runser, A. Fort, and M. Blanchard-Desce, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00586-6 257, 531 (1996); C. Castiglioni, M. Del Zoppo, and G. Zerbi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.53.13319 53, 13319 (1996); M. Blanchard-Desce and M. Barzoukas, J. Opt. Soc. Am. B 15, 302 (1998).
58. A. Painelli, Chem. Phys. 245, 185 (1999).
59. J. L. Oudar, J. Chem. Phys. 0021-9606 10.1063/1.434888 67, 446 (1977); J. L. Oudar and D. S. Chemla, J. Chem. Phys. 66, 2664 (1977).
60. J. L. Oudar, J. Chem. Phys. 0021-9606 10.1063/1.434888 67, 446 (1977); J. L. Oudar and D. S. Chemla, J. Chem. Phys. 66, 2664 (1977).
61. R. S. Mulliken, J. Am. Chem. Soc. 74, 811 (1952).
62. L. R. Dalton, J. Phys.: Condens. Matter 15, R897 (2003).
63. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
64. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
65. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
66. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
67. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
68. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
69. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
70. J. L. Bredas, C. Adant, P. Tackx, A. Persoons, and B. M. Pierce, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a008 94, 243 (1994); D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00025a007 94, 195 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Am. Chem. Soc. 0002-7863 100, 9714 (1996); D. M. Bishop, B. Champagne, and B. Kirtman, J. Chem. Phys. 0021-9606 10.1063/1.477665 109, 9987 (1998); D. Jacquemin, B. Champagne, E. A. Perp̀te, J. M. Luis, and B. Kirtman, J. Phys. Chem. A 1089-5639 10.1021/jp011318w 105, 9748 (2001); S. Sugliania, M. Del Zoppoa, G. Zerbi, and C.-F. Shu, Chem. Phys. 0301-0104 10.1016/S0301-0104(01)00403-7 271, 127 (2001); Y. Amatatsu and Y. Ohara, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00554-2 373, 245 (2003); B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman, J. Chem. Phys. 125, 194114 (2006).
71. S. R. Marder, D. N. Beratan, and L. T. Cheng, Science 0036-8075 10.1126/science.252.5002.103 252, 103 (1991); S. R. Marder, L. T. Cheng, B. G. Tiemann, A. C. Friedli, M. Blancharddesce, J. W. Perry, and J. Skindhoj, Science 0036-8075 10.1126/science.263.5146.511 263, 511 (1994); S. R. Marder, J. W. Perry, G. Bourhill, C. B. Gorman, B. G. Tiemann, and K. Mansour, Science 261, 186 (1993).
72. S. R. Marder, D. N. Beratan, and L. T. Cheng, Science 0036-8075 10.1126/science.252.5002.103 252, 103 (1991); S. R. Marder, L. T. Cheng, B. G. Tiemann, A. C. Friedli, M. Blancharddesce, J. W. Perry, and J. Skindhoj, Science 0036-8075 10.1126/science.263.5146.511 263, 511 (1994); S. R. Marder, J. W. Perry, G. Bourhill, C. B. Gorman, B. G. Tiemann, and K. Mansour, Science 261, 186 (1993).
73. S. R. Marder, D. N. Beratan, and L. T. Cheng, Science 0036-8075 10.1126/science.252.5002.103 252, 103 (1991); S. R. Marder, L. T. Cheng, B. G. Tiemann, A. C. Friedli, M. Blancharddesce, J. W. Perry, and J. Skindhoj, Science 0036-8075 10.1126/science.263.5146.511 263, 511 (1994); S. R. Marder, J. W. Perry, G. Bourhill, C. B. Gorman, B. G. Tiemann, and K. Mansour, Science 261, 186 (1993).
74. R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1742723 24, 966 (1956); R. A. Marcus, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.pc.15.100164. 001103 15, 155 (1964); N. S. Hush, Electrochim. Acta 13, 1005 (1968).
75. R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1742723 24, 966 (1956); R. A. Marcus, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.pc.15.100164. 001103 15, 155 (1964); N. S. Hush, Electrochim. Acta 13, 1005 (1968).
76. R. A. Marcus, J. Chem. Phys. 0021-9606 10.1063/1.1742723 24, 966 (1956); R. A. Marcus, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.pc.15.100164. 001103 15, 155 (1964); N. S. Hush, Electrochim. Acta 13, 1005 (1968).
77. N. S. Hush, Trans. Faraday Soc. 57, 557 (1961).
78. M. D. Newton, in Electron Transfer in Chemistry, edited by, V. Balzani, (Wiley-VCH, Weinheim, 2001), Vol. 1, p. 3; S. F. Nelsen and J. R. Pladziewicz, Acc. Chem. Res. 0001-4842 10.1021/ar0101077 35, 347 (2002); B. Giese, Curr. Opin. Chem. Biol. 1367-5931 10.1016/S1367-5931(02)00364-2 6, 612 (2002); M. N. Paddon-Row, Adv. Phys. Org. Chem. 0065-3160 10.1016/S0065-3160(03)38001-3 38, 1 (2003); Z. R. Grabowski, K. Rotkiewicz, and W. Rettig, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr940745l 103, 3899 (2003); S. R. Gwaltney, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 125, 3273 (2003).
79. M. D. Newton, in Electron Transfer in Chemistry, edited by, V. Balzani, (Wiley-VCH, Weinheim, 2001), Vol. 1, p. 3; S. F. Nelsen and J. R. Pladziewicz, Acc. Chem. Res. 0001-4842 10.1021/ar0101077 35, 347 (2002); B. Giese, Curr. Opin. Chem. Biol. 1367-5931 10.1016/S1367-5931(02)00364-2 6, 612 (2002); M. N. Paddon-Row, Adv. Phys. Org. Chem. 0065-3160 10.1016/S0065-3160(03)38001-3 38, 1 (2003); Z. R. Grabowski, K. Rotkiewicz, and W. Rettig, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr940745l 103, 3899 (2003); S. R. Gwaltney, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 125, 3273 (2003).
80. M. D. Newton, in Electron Transfer in Chemistry, edited by, V. Balzani, (Wiley-VCH, Weinheim, 2001), Vol. 1, p. 3; S. F. Nelsen and J. R. Pladziewicz, Acc. Chem. Res. 0001-4842 10.1021/ar0101077 35, 347 (2002); B. Giese, Curr. Opin. Chem. Biol. 1367-5931 10.1016/S1367-5931(02)00364-2 6, 612 (2002); M. N. Paddon-Row, Adv. Phys. Org. Chem. 0065-3160 10.1016/S0065-3160(03)38001-3 38, 1 (2003); Z. R. Grabowski, K. Rotkiewicz, and W. Rettig, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr940745l 103, 3899 (2003); S. R. Gwaltney, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 125, 3273 (2003).
81. M. D. Newton, in Electron Transfer in Chemistry, edited by, V. Balzani, (Wiley-VCH, Weinheim, 2001), Vol. 1, p. 3; S. F. Nelsen and J. R. Pladziewicz, Acc. Chem. Res. 0001-4842 10.1021/ar0101077 35, 347 (2002); B. Giese, Curr. Opin. Chem. Biol. 1367-5931 10.1016/S1367-5931(02)00364-2 6, 612 (2002); M. N. Paddon-Row, Adv. Phys. Org. Chem. 0065-3160 10.1016/S0065-3160(03)38001-3 38, 1 (2003); Z. R. Grabowski, K. Rotkiewicz, and W. Rettig, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr940745l 103, 3899 (2003); S. R. Gwaltney, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 125, 3273 (2003).
82. M. D. Newton, in Electron Transfer in Chemistry, edited by, V. Balzani, (Wiley-VCH, Weinheim, 2001), Vol. 1, p. 3; S. F. Nelsen and J. R. Pladziewicz, Acc. Chem. Res. 0001-4842 10.1021/ar0101077 35, 347 (2002); B. Giese, Curr. Opin. Chem. Biol. 1367-5931 10.1016/S1367-5931(02)00364-2 6, 612 (2002); M. N. Paddon-Row, Adv. Phys. Org. Chem. 0065-3160 10.1016/S0065-3160(03)38001-3 38, 1 (2003); Z. R. Grabowski, K. Rotkiewicz, and W. Rettig, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr940745l 103, 3899 (2003); S. R. Gwaltney, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 125, 3273 (2003).
83. M. D. Newton, in Electron Transfer in Chemistry, edited by, V. Balzani, (Wiley-VCH, Weinheim, 2001), Vol. 1, p. 3; S. F. Nelsen and J. R. Pladziewicz, Acc. Chem. Res. 0001-4842 10.1021/ar0101077 35, 347 (2002); B. Giese, Curr. Opin. Chem. Biol. 1367-5931 10.1016/S1367-5931(02)00364-2 6, 612 (2002); M. N. Paddon-Row, Adv. Phys. Org. Chem. 0065-3160 10.1016/S0065-3160(03)38001-3 38, 1 (2003); Z. R. Grabowski, K. Rotkiewicz, and W. Rettig, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr940745l 103, 3899 (2003); S. R. Gwaltney, S. V. Rosokha, M. Head-Gordon, and J. K. Kochi, J. Am. Chem. Soc. 125, 3273 (2003).
84. R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
85. J. Logan and M. D. Newton, J. Chem. Phys. 78, 4086 (1983).
86. K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green, J. Am. Chem. Soc. 0002-7863 10.1021/ja00266a045 108, 1319 (1986); R. J. Cave, D. V. Baxter, W. A. Goddard, III, and J. D. Baldeschwieler, J. Chem. Phys. 0021-9606 10.1063/1.453247 87, 926 (1987); M. Rust, J. Lappe, and R. J. Cave, J. Phys. Chem. A 1089-5639 10.1021/jp0142886 106, 3930 (2002); G. Pourtois, D. Beljonne, J. Cornil, M. A. Ratner, and J. L. Bredas, J. Am. Chem. Soc. 124, 4436 (2002).
87. K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green, J. Am. Chem. Soc. 0002-7863 10.1021/ja00266a045 108, 1319 (1986); R. J. Cave, D. V. Baxter, W. A. Goddard, III, and J. D. Baldeschwieler, J. Chem. Phys. 0021-9606 10.1063/1.453247 87, 926 (1987); M. Rust, J. Lappe, and R. J. Cave, J. Phys. Chem. A 1089-5639 10.1021/jp0142886 106, 3930 (2002); G. Pourtois, D. Beljonne, J. Cornil, M. A. Ratner, and J. L. Bredas, J. Am. Chem. Soc. 124, 4436 (2002).
88. K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green, J. Am. Chem. Soc. 0002-7863 10.1021/ja00266a045 108, 1319 (1986); R. J. Cave, D. V. Baxter, W. A. Goddard, III, and J. D. Baldeschwieler, J. Chem. Phys. 0021-9606 10.1063/1.453247 87, 926 (1987); M. Rust, J. Lappe, and R. J. Cave, J. Phys. Chem. A 1089-5639 10.1021/jp0142886 106, 3930 (2002); G. Pourtois, D. Beljonne, J. Cornil, M. A. Ratner, and J. L. Bredas, J. Am. Chem. Soc. 124, 4436 (2002).
89. K. Ohta, G. L. Closs, K. Morokuma, and N. J. Green, J. Am. Chem. Soc.
90. A. Farazdel, M. Dupuis, E. Clementi, and A. Aviram, J. Am. Chem. Soc. 0002-7863 10.1021/ja00167a016 112, 4206 (1990); A. Farazdel and M. Dupuis, J. Comput. Chem. 12, 276 (1991).
91. A. Farazdel, M. Dupuis, E. Clementi, and A. Aviram, J. Am. Chem. Soc. 0002-7863 10.1021/ja00167a016 112, 4206 (1990); A. Farazdel and M. Dupuis, J. Comput. Chem. 12, 276 (1991).
92. M. D. Newton, Chem. Rev. (Washington, D.C.) 91, 767 (1991).
93. R. J. Cave and M. D. Newton, J. Chem. Phys. 106, 9213 (1997).
94. A. A. Voityuk and N. Rösch, J. Chem. Phys. 117, 5607 (2002).
95. R. A. Marcus, Angew. Chem., Int. Ed. 32, 1111 (1993).
96. K. Kumar, I. V. Kurnikov, D. N. Beratan, D. H. Waldeck, and M. B. Zimmt, J. Phys. Chem. A 102, 5529 (1998).
97. L. Rodriguez-Monge and S. Larsson, J. Phys. Chem. 100, 6298 (1996).
98. S.-Z. Lu, X.-Y. Li, and J.-F. Liu, J. Phys. Chem. A 1089-5639 10.1021/jp0380374 108, 4125 (2004); T. R. Prytkova, I. V. Kurnikov, and D. N. Beratan, J. Phys. Chem. B 109, 1618 (2005).
99. S.-Z. Lu, X.-Y. Li, and J.-F. Liu, J. Phys. Chem. A 1089-5639 10.1021/jp0380374 108, 4125 (2004); T. R. Prytkova, I. V. Kurnikov, and D. N. Beratan, J. Phys. Chem. B 109, 1618 (2005).
100. L. A. Curtiss, C. A. Naleway, and J. R. Miller, J. Phys. Chem. 0022-3654 10.1021/j100118a600 97, 4050 (1993); L. A. Curtiss and J. R. Miller, J. Phys. Chem. A 102, 160 (1998).
101. L. A. Curtiss, C. A. Naleway, and J. R. Miller, J. Phys. Chem. 0022-3654 10.1021/j100118a600 97, 4050 (1993); L. A. Curtiss and J. R. Miller, J. Phys. Chem. A 102, 160 (1998).
102. R. J. Cave and M. D. Newton, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)01310-5 249, 15 (1996); M. D. Newton, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(2000)77:1<255::AID-QUA23>3.0.CO;2-O 77, 255 (2000); R. Improta, V. Barone, and M. D. Newton, ChemPhysChem 7, 1211 (2006).
103. R. J. Cave and M. D. Newton, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)01310-5 249, 15 (1996); M. D. Newton, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(2000)77:1<255::AID-QUA23>3.0.CO;2-O 77, 255 (2000); R. Improta, V. Barone, and M. D. Newton, ChemPhysChem 7, 1211 (2006).
104. R. J. Cave and M. D. Newton, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)01310-5 249, 15 (1996); M. D. Newton, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(2000)77:1<255::AID-QUA23>3.0.CO;2-O 77, 255 (2000); R. Improta, V. Barone, and M. D. Newton, ChemPhysChem 7, 1211 (2006).
105. S. Larsson, J. Am. Chem. Soc. 103, 4034 (1981).
106. Y. Mo, Curr. Org. Chem. 10, 779 (2006).
107. M. D. Newton, Int. J. Quantum Chem. 14, 363 (1980).
108. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
109. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
110. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
111. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
112. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
113. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
114. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
115. L. Y. Zhang, R. A. Friesner, and R. B. Murphy, J. Chem. Phys. 0021-9606 10.1063/1.474406 107, 450 (1995); L. Y. Zhang and R. A. Friesner, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.95.23.13603 95, 13603 (1998); L. Rodriguez-Monge and S. Larsson, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<847::AID-QUA10>3.0.CO;2-0 61, 847 (1997); X. Li and F. He, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096- 987X(19990430)20:6<597::AID-JCC5>3.0.CO;2-C 20, 597 (1999); X. Li, J. Comput. Chem. 0192-8651 10.1002/jcc.1029 22, 565 (2001); R. Pati and S. P. Karna, J. Chem. Phys. 0021-9606 10.1063/1.1381409 115, 1703 (2001); R. Pati and S. P. Karna, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)01349-5 351, 302 (2002); K. M. Rosso, D. M. A. Smith, and M. Dupuis, J. Chem. Phys. 118, 6455 (2003).
116. Y. Mo and S. D. Peyerimhoff, J. Chem. Phys. 109, 1687 (1998).
117. Y. Mo, J. Gao, and S. D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000).
118. Y. Mo, J. Chem. Phys. 0021-9606 10.1063/1.1580094 119, 1300 (2003); Y. Mo, J. Org. Chem. 69, 5563 (2004).
119. Y. Mo, J. Chem. Phys. 0021-9606 10.1063/1.1580094 119, 1300 (2003); Y. Mo, J. Org. Chem. 69, 5563 (2004).
120. Y. Mo and P. v. R. Schleyer, Chem.-Eur. J. 12, 2009 (2006).
121. Y. Mo, L. Song, and Y. Lin, J. Phys. Chem. A (in press).
122. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
123. R. S. Mulliken and R. G. Parr, J. Chem. Phys. 0021-9606 10.1063/1.1748011 19, 1271 (1951); O. J. Sovers, C. W. Kern, R. M. Pitzer, and M. Karplus, J. Chem. Phys. 0021-9606 10.1063/1.1670458 49, 2592 (1968); H. Kollmar, J. Am. Chem. Soc. 0002-7863 10.1021/ja00511a009 101, 4832 (1979); J. P. Daudey, G. Trinquier, J. C. Barthelat, and J. P. Malrieu, Tetrahedron 36, 3399 (1980).
124. R. S. Mulliken and R. G. Parr, J. Chem. Phys. 0021-9606 10.1063/1.1748011 19, 1271 (1951); O. J. Sovers, C. W. Kern, R. M. Pitzer, and M. Karplus, J. Chem. Phys. 0021-9606 10.1063/1.1670458 49, 2592 (1968); H. Kollmar, J. Am. Chem. Soc. 0002-7863 10.1021/ja00511a009 101, 4832 (1979); J. P. Daudey, G. Trinquier, J. C. Barthelat, and J. P. Malrieu, Tetrahedron 36, 3399 (1980).
125. R. S. Mulliken and R. G. Parr, J. Chem. Phys. 0021-9606 10.1063/1.1748011 19, 1271 (1951); O. J. Sovers, C. W. Kern, R. M. Pitzer, and M. Karplus, J. Chem. Phys. 0021-9606 10.1063/1.1670458 49, 2592 (1968); H. Kollmar, J. Am. Chem. Soc. 0002-7863 10.1021/ja00511a009 101, 4832 (1979); J. P. Daudey, G. Trinquier, J. C. Barthelat, and J. P. Malrieu, Tetrahedron 36, 3399 (1980).
126. R. S. Mulliken and R. G. Parr, J. Chem. Phys. 0021-9606 10.1063/1.1748011 19, 1271 (1951); O. J. Sovers, C. W. Kern, R. M. Pitzer, and M. Karplus, J. Chem. Phys. 0021-9606 10.1063/1.1670458 49, 2592 (1968); H. Kollmar, J. Am. Chem. Soc. 0002-7863 10.1021/ja00511a009 101, 4832 (1979); J. P. Daudey, G. Trinquier, J. C. Barthelat, and J. P. Malrieu, Tetrahedron 36, 3399 (1980).
127. E. Gianinetti, Raimondi, and E. Tornaghi, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1996)60:1<157::AID-QUA17>3.0.CO;2-C 60, 157 (1996); A. Famulari, E. Gianinetti, M. Raimondi, and M. Sironi, Int. J. Quantum Chem. 69, 151 (1998); A. Famulari, R. Specchio, E. Gianinetti, and M. Raimondi, in Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002), Vol. 10, p. 313.
128. E. Gianinetti, Raimondi, and E. Tornaghi, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1996)60:1<157::AID-QUA17>3.0.CO;2-C 60, 157 (1996); A. Famulari, E. Gianinetti, M. Raimondi, and M. Sironi, Int. J. Quantum Chem. 69, 151 (1998); A. Famulari, R. Specchio, E. Gianinetti, and M. Raimondi, in Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002), Vol. 10, p. 313.
129. E. Gianinetti, Raimondi, and E. Tornaghi, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1996)60:1<157::AID-QUA17>3.0.CO;2-C 60, 157 (1996); A. Famulari, E. Gianinetti, M. Raimondi, and M. Sironi, Int. J. Quantum Chem. 69, 151 (1998); A. Famulari, R. Specchio, E. Gianinetti, and M. Raimondi, in Valence Bond Theory, edited by, D. L. Cooper, (Elsevier, Amsterdam, 2002), Vol. 10, p. 313.
130. K. B. Wiberg and C. M. Breneman, J. Am. Chem. Soc. 114, 831 (1992).
131. K. B. Wiberg and P. R. Rablen, J. Am. Chem. Soc. 117, 2201 (1995).
132. K. E. Laidig and L. M. Cameron, J. Am. Chem. Soc. 118, 1737 (1996).
133. G. Fogarasi and P. G. Szalay, J. Phys. Chem. A 101, 1400 (1997).
134. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 0002-7863 10.1021/ja9639426 119, 9478 (1997); H. Basch and S. Hoz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00846-X 294, 117 (1998); K. B. Wiberg, Acc. Chem. Res. 0001-4842 10.1021/ar990008h 32, 922 (1999); T. K. Ghanty and S. K. Ghosh, J. Phys. Chem. A 1089-5639 10.1021/jp993830b 104, 2975 (2000); A. T. Kowal, J. Chem. Phys. 0021-9606 124, 14304 (2006); J. I. Mujika, J. M. Matxain, L. A. Eriksson, and X. Lopez, Chem.-Eur. J. 12, 7215 (2006).
135. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 0002-7863 10.1021/ja9639426 119, 9478 (1997); H. Basch and S. Hoz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00846-X 294, 117 (1998); K. B. Wiberg, Acc. Chem. Res. 0001-4842 10.1021/ar990008h 32, 922 (1999); T. K. Ghanty and S. K. Ghosh, J. Phys. Chem. A 1089-5639 10.1021/jp993830b 104, 2975 (2000); A. T. Kowal, J. Chem. Phys. 0021-9606 124, 14304 (2006); J. I. Mujika, J. M. Matxain, L. A. Eriksson, and X. Lopez, Chem.-Eur. J. 12, 7215 (2006).
136. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 0002-7863 10.1021/ja9639426 119, 9478 (1997); H. Basch and S. Hoz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00846-X 294, 117 (1998); K. B. Wiberg, Acc. Chem. Res. 0001-4842 10.1021/ar990008h 32, 922 (1999); T. K. Ghanty and S. K. Ghosh, J. Phys. Chem. A 1089-5639 10.1021/jp993830b 104, 2975 (2000); A. T. Kowal, J. Chem. Phys. 0021-9606 124, 14304 (2006); J. I. Mujika, J. M. Matxain, L. A. Eriksson, and X. Lopez, Chem.-Eur. J. 12, 7215 (2006).
137. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 0002-7863 10.1021/ja9639426 119, 9478 (1997); H. Basch and S. Hoz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00846-X 294, 117 (1998); K. B. Wiberg, Acc. Chem. Res. 0001-4842 10.1021/ar990008h 32, 922 (1999); T. K. Ghanty and S. K. Ghosh, J. Phys. Chem. A 1089-5639 10.1021/jp993830b 104, 2975 (2000); A. T. Kowal, J. Chem. Phys. 0021-9606 124, 14304 (2006); J. I. Mujika, J. M. Matxain, L. A. Eriksson, and X. Lopez, Chem.-Eur. J. 12, 7215 (2006).
138. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 0002-7863 10.1021/ja9639426 119, 9478 (1997); H. Basch and S. Hoz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00846-X 294, 117 (1998); K. B. Wiberg, Acc. Chem. Res. 0001-4842 10.1021/ar990008h 32, 922 (1999); T. K. Ghanty and S. K. Ghosh, J. Phys. Chem. A 1089-5639 10.1021/jp993830b 104, 2975 (2000); A. T. Kowal, J. Chem. Phys. 0021-9606 124, 14304 (2006); J. I. Mujika, J. M. Matxain, L. A. Eriksson, and X. Lopez, Chem.-Eur. J. 12, 7215 (2006).
139. D. Lauvergnat and P. C. Hiberty, J. Am. Chem. Soc. 0002-7863 10.1021/ja9639426 119, 9478 (1997); H. Basch and S. Hoz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00846-X 294, 117 (1998); K. B. Wiberg, Acc. Chem. Res. 0001-4842 10.1021/ar990008h 32, 922 (1999); T. K. Ghanty and S. K. Ghosh, J. Phys. Chem. A 1089-5639 10.1021/jp993830b 104, 2975 (2000); A. T. Kowal, J. Chem. Phys. 0021-9606 124, 14304 (2006); J. I. Mujika, J. M. Matxain, L. A. Eriksson, and X. Lopez, Chem.-Eur. J. 12, 7215 (2006).
140. E. D. Glendening and J. A. Hrabal, J. Am. Chem. Soc. 119, 12940 (1997).
141. C. R. Kemnitz and M. J. Loewen, J. Am. Chem. Soc. 129, 2521 (2007).
142. R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, K. B. Wiberg, and C. Breneman, J. Am. Chem. Soc. 112, 6530 (1990).
143. K. B. Wiberg, C. M. Hadad, C. M. Breneman, K. E. Laidig, M. A. Murcko, and T. J. Lepage, Science 0036-8075 10.1126/science.252.5010.1266 252, 1266 (1991); K. B. Wiberg and K. E. Laidig, J. Am. Chem. Soc. 109, 5935 (1987).
144. K. B. Wiberg, C. M. Hadad, C. M. Breneman, K. E. Laidig, M. A. Murcko, and T. J. Lepage, Science 0036-8075 10.1126/science.252.5010.1266 252, 1266 (1991); K. B. Wiberg and K. E. Laidig, J. Am. Chem. Soc. 109, 5935 (1987).
145. C. L. Perrin, J. Am. Chem. Soc. 0002-7863 10.1021/ja00008a011 113, 2865 (1991); C. Gatti and P. Fantucci, J. Phys. Chem. 0022-3654 10.1021/j100147a021 97, 11677 (1993); K. B. Wiberg and P. R. Rablen, J. Phys. Chem. 0022-3654 14, 1504 (1993); C. F. Guerra, J. W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 0192-8651 10.1002/jcc.10351 25, 189 (2004); F. Martin and H. Zipse, J. Comput. Chem. 26, 97 (2005).
146. C. L. Perrin, J. Am. Chem. Soc. 0002-7863 10.1021/ja00008a011 113, 2865 (1991); C. Gatti and P. Fantucci, J. Phys. Chem. 0022-3654 10.1021/j100147a021 97, 11677 (1993); K. B. Wiberg and P. R. Rablen, J. Phys. Chem. 0022-3654 14, 1504 (1993); C. F. Guerra, J. W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 0192-8651 10.1002/jcc.10351 25, 189 (2004); F. Martin and H. Zipse, J. Comput. Chem. 26, 97 (2005).
147. C. L. Perrin, J. Am. Chem. Soc. 0002-7863 10.1021/ja00008a011 113, 2865 (1991); C. Gatti and P. Fantucci, J. Phys. Chem. 0022-3654 10.1021/j100147a021 97, 11677 (1993); K. B. Wiberg and P. R. Rablen, J. Phys. Chem. 0022-3654 14, 1504 (1993); C. F. Guerra, J. W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 0192-8651 10.1002/jcc.10351 25, 189 (2004); F. Martin and H. Zipse, J. Comput. Chem. 26, 97 (2005).
148. C. L. Perrin, J. Am. Chem. Soc. 0002-7863 10.1021/ja00008a011 113, 2865 (1991); C. Gatti and P. Fantucci, J. Phys. Chem. 0022-3654 10.1021/j100147a021 97, 11677 (1993); K. B. Wiberg and P. R. Rablen, J. Phys. Chem. 0022-3654 14, 1504 (1993); C. F. Guerra, J. W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 0192-8651 10.1002/jcc.10351 25, 189 (2004); F. Martin and H. Zipse, J. Comput. Chem. 26, 97 (2005).
149. C. L. Perrin, J. Am. Chem. Soc. 0002-7863 10.1021/ja00008a011 113, 2865 (1991); C. Gatti and P. Fantucci, J. Phys. Chem. 0022-3654 10.1021/j100147a021 97, 11677 (1993); K. B. Wiberg and P. R. Rablen, J. Phys. Chem. 0022-3654 14, 1504 (1993); C. F. Guerra, J. W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 0192-8651 10.1002/jcc.10351 25, 189 (2004); F. Martin and H. Zipse, J. Comput. Chem. 26, 97 (2005).
150. Y. Mo, P. v. R. Schleyer, W. Wu, M. Lin, Q. Zhang, and J. Gao, J. Phys. Chem. A 107, 10011 (2003).
151. H. Basch, M. B. Robin, and N. A. Kuebler, J. Chem. Phys. 49, 5007 (1968).
152. J. M. Gingell, N. J. Mason, H. Zhao, I. C. Walker, and M. R. F. Siggel, Chem. Phys. 220, 191 (1997).
153. W. R. Rocha, V. M. Martins, K. Coutinho, and S. Canuto, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0353-y 108, 31 (2002); N. A. Besley, M. T. Oakley, A. J. Cowan, and J. D. Hirst, J. Am. Chem. Soc. 126, 13502 (2004).
154. W. R. Rocha, V. M. Martins, K. Coutinho, and S. Canuto, Theor. Chem. Acc. 1432-881X 10.1007/s00214-002-0353-y 108, 31 (2002); N. A. Besley, M. T. Oakley, A. J. Cowan, and J. D. Hirst, J. Am. Chem. Soc. 126, 13502 (2004).
155. N. A. Besley and J. D. Hirst, J. Am. Chem. Soc. 121, 8559 (1999).
156. J. Gao, Monte Carlo QM/MM at the University at Buffalo (MCQUB), SUNY Buffalo, Buffalo, 1996; J. Gao, Acc. Chem. Res. 29, 298 (1996).
157. J. Gao, Monte Carlo QM/MM at the University at Buffalo (MCQUB), SUNY Buffalo, Buffalo, 1996; J. Gao, Acc. Chem. Res. 29, 298 (1996).
158. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
159. J. E. Del Bene, J. Chem. Phys. 0021-9606 10.1063/1.430686 62, 1961 (1975); A. L. Sobolewski, Photochem. Photobiol. 0031-8655 89, 89 (1995); M. Kauss and S. P. Webb, J. Chem. Phys. 107, 5771 (1997).
160. J. E. Del Bene, J. Chem. Phys. 0021-9606 10.1063/1.430686 62, 1961 (1975); A. L. Sobolewski, Photochem. Photobiol. 0031-8655 89, 89 (1995); M. Kauss and S. P. Webb, J. Chem. Phys. 107, 5771 (1997).
161. J. E. Del Bene, J. Chem. Phys. 0021-9606 10.1063/1.430686 62, 1961 (1975); A. L. Sobolewski, Photochem. Photobiol. 0031-8655 89, 89 (1995); M. Kauss and S. P. Webb, J. Chem. Phys. 107, 5771 (1997).
162. N. A. Besley and J. D. Hirst, J. Phys. Chem. A 102, 10791 (1998).
163. Y. Mo and J. Gao, J. Phys. Chem. B 110, 2976 (2006).