Configuration Interaction between covalent and ionic states in the quantal and semiclassical limits with application to coherent and hopping charge migration

Journal of Physical Chemistry A

Volumn 104, Issue 11, 2000, Pages 2341-2350

  Remacle, F ^a   Levine, R D ^b,c  

^a UNIVERSITY OF LIÈGE   (Belgium)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000892447     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992924i     Document Type: Article

References (48)

1. Hoffmann, R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures; VCH: New York, 1988.
2. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Theory; Wiley: New York, 1986.
3. Coulson, C. A.; Fischer, I. Philos. Mag. 1949, 40, 386.
4. Bobrowicz, F. W.; Goddard, W. A. In Methods of Electronic Structure Theory; Schaefer, H. F., Ed.; Plenum: New York, 1967.
5. Goddard, W. A. Phys. Rev. 1967, 157, 81.
6. Goddard, W. A. J. Am. Chem. Soc. 1972, 94, 793.
7. Hubbard, J. Proc. R. Soc. 1963, 276, 238.
8. Parr, R. G. Quantum Theory of Molecular Electronic Structure; Benjamin: New York, 1963.
9. Schatz, G. C.; Ratner, M. A. Quantum Mechanics in Chemistry; Prentice Hall: New York, 1993.
10. Paldus, J. J. Chem. Phys. 1974, 61, 5321.
11. Matsen, F. A. Int. J. Quantum Chem. Symp. 1974, 8, 379.
12. Shavitt, I. In The Unitary Group for the Evaluation of Electronic Energy Matrix Elements; Hinze, J., Ed.; Springer-Verlag: Berlin, 1981.
13. Pauncz, R. Spin Eigenfunctions: Construction and Use; Plenum: New York, 1979.
14. The Unitary Group for the Evaluation of Electronic Energy Matrix Elements; Lecture Notes in Chemistry; Hinze, J., Ed.; Springer: Berlin, 1981.
15. Ziman, J. M. Principles of the Theory of Solids; Cambridge Univeristy Press: Cambridge, 1965.
16. Madelung, O. Introduction to Solid-State Theory; Springer: Berlin, 1996.
17. Remacle, F.; Levine, R. D. J. Chem. Phys. 1999, 5089.
18. Kosloff, R.; Ratner, M. A. Isr. J. Chem. 1990, 30, 45.
19. Markovich, G.; Collier, C. P.; Henrichs, S. E.; Remacle, F.; Levine, R. D.; Heath, J. R. Acc. Chem. Res. 1999, 32, 415.
20. Remacle, F.; Collier, C. P.; Heath, J. R.; Levine, R. D. Chem. Phys. Lett. 1998, 291, 453.
21. Born, M. The Mechanics of the Atom; G. Bell and Sons: London, 1967.
22. Goldstein, H. Classical Mechanics; Addison-Wesley: Reading, 1980.
23. Weinkauf, R.; Schlag, E. W.; Martinez, T. J.; Levine, R. D. J. Phys. Chem. A 1997, 101, 7702.
24. Remacle, F.; Levine, R. D.; Ratner, M. A. Chem. Phys. Lett. 1998, 285, 25.
25. Remacle, F.; Levine, R. D.; Schlag, E. W.; Weinkauf, R. J. Phys. Chem. A 1999, 103, 10149.
26. Weinkauf, R.; Schanen, P.; Metsala, A.; Schlag, E. W.; Buergle, M.; Kassler, H. J. Phys. Chem. 1996, 100, 18567.
27. Electron transfer: From Isolated Molecules to Biomolecules; Jortner, J., Bixon, M., Eds.; Advances in Chemical Physics; Wiley: New York, 1999.
28. Newton, M. D. Chem. Rev. 1991, 91, 767.
29. Molecular Electronics; Jortner, J., Ratner, M., Eds.; Blackwell Science: Cambridge, MA, 1997.
30. Linderberg, J.; Öhn, Y. Propagators in Quantum Chemistry; Academic Press: New York, 1973.
31. Calais, J. L.; Deumens, E.; Öhn, Y. J. Chem. Phys. 1994, 101, 3989.
32. Paldus, J. In The Unitary Group for the Evaluation of Electronic Energy Matrix Elements; Hinze, J., Ed.; Lecture Notes in Chemistry 22; Springer: Berlin, 1981.
33. Rice, S. A. Adv. Chem. Phys. 1981, 47, 117.
34. Benjamin, I.; Levine, R. D.; Kinsey, J. L. J. Phys. Chem. 1983, 87, 727.
35. Reichl, L. E. The Transition to Chaos in Conservative Classical Systems: Quantum Manifestation; Springer-Verlag: Berlin, 1992.
36. Moshinsky, M. In Many Body Problems and Other Selected Topics in Theoretical Physics; Moshinsky, M., Brody, T. A., Jacob, G., Ed.; Gordon and Breach: New York, 1966.
37. Wall, M. R.; Neuhauser, D. J. Chem. Phys. 1995, 102, 8011.
38. Mandelshtam, V. A.; Grozdanov, T. P.; Taylor, H. S. J. Chem. Phys. 1995, 103, 10074.
39. Dirac, P. A. M. Proc. R. Soc. A 1927, 114, 243.
40. Meyer, H.-D.; Miller, W. H. J. Chem. Phys. 1979, 71, 2156.
41. Heitler, W. Quantum Theory of Radiation; Oxford University Press: Oxford, 1954.
42. Carruthers, P.; Nieto, N. M. Phys. Rev. Lett. 1965, 14, 387.
43. Levine, R. D. J. Chem. Phys. 1966, 44, 2035.
44. Klauder, J. R.; Skagerstam, B. S. Coherent States: Applications in Physics and Mathematical Physics; World Scientific: Singapore, 1985.
45. Radcliffe, J. M. J. Phys. A 1971, 4, 313.
46. Holstein, T.; Primakoff, H. Phys. Rev. 1940, 58, 1098.
47. Levine, R. D. In Intramolecular Dynamics; Jortner, J., Pullman, B., Ed.; Reidel: Dordrecht, 1982.
48. Iachello, F.; Levine, R. D. Algebraic Theory of Molecules; Oxford University Press: New York, 1995.