Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

Journal of Chemical Physics

Volumn 135, Issue 8, 2011, Pages

  Isegawa, Miho ^a   Gao, Jiali ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER ENERGY; COUPLING PARAMETERS; COUPLING STRENGTHS; ELECTRON RESERVOIR; ELECTRONEGATIVITY EQUALIZATION; ENERGY DECOMPOSITION ANALYSIS; EQUILIBRIUM STATE; FERMI-DIRAC DISTRIBUTION; FERMI-DIRAC DISTRIBUTION FUNCTION; FINITE TEMPERATURES; FRAGMENT METHOD; GRAND CANONICAL; LARGE SYSTEM; MOLECULAR FRAGMENTATION; MOLECULAR FRAGMENTS; NUMBER OF ELECTRONS; POTENTIAL ENERGY PROFILES; STABILIZATION ENERGY; TEMPERATURE PARAMETERS; TOTAL CHARGE;

CHARGE TRANSFER; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; ELECTRONEGATIVITY; ELECTRONIC STRUCTURE; ELECTRONS; IONIC CONDUCTION; OPEN SYSTEMS; POLARIZATION; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

ION EXCHANGE;

ALGORITHM; ARTICLE; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; MODELS, THEORETICAL; THERMODYNAMICS;

EID: 80052402208     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624890     Document Type: Article

References (87)

1. R. S. Mulliken, J. Am. Chem. Soc. 72, 600 (1950). 10.1021/ja01157a151
2. W. B. Person, R. E. Humphrey, W. A. Deskin, and A. I. Popov, J. Am. Chem. Soc. 80, 2047 (1958). 10.1021/ja01542a006
3. H. Ratajczak and W. J. Orville-Thomas, J. Mol. Struct. 14, 155 (1972) 10.1016/0022-2860(72)85161-5
4. M. S. A. Abdou, F. P. Orfino, Y. Son, and S. Holdcroft, J. Am. Chem. Soc. 119, 4518 (1997). 10.1021/ja964229j
5. Y. Zhang and X.-Z. You, J. Comput. Chem. 22, 327 (2001). 10.1002/1096-987X(200102)22:3327::AID-JCC10053.0.CO;2-Z
6. A. Karpfen, Theor. Chem. Acc. 110, 1 (2003). 10.1007/s00214-003-0448-0
7. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976). 10.1002/qua.560100211
8. W. J. Stevens and W. H. Fink, Chem. Phys. Lett. 139, 15 (1987). 10.1016/0009-2614(87)80143-4
9. E. D. Glendening and A. Streitwieser, J. Chem. Phys. 100, 2900 (1994). 10.1063/1.466432
10. Y. Mo, J. Gao, and S. D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000). 10.1063/1.481185
11. W. A. Lathan and K. Morokuma, J. Am. Chem. Soc. 97, 6624 (1975). 10.1021/ja00856a004
12. G. Nadig, L. C. Van Zant, S. L. Dixon, and K. M. Merz, J. Am. Chem. Soc. 120, 5593 (1998). 10.1021/ja980564r
13. A. van der Vaart and K. M. Merz, Jr. , J. Am. Chem. Soc. 121, 9182 (1999). 10.1021/ja9912325
14. A. van der Vaart and K. M. Merz, J. Chem. Phys. 116, 7380 (2002). 10.1063/1.1466829
15. Y. Mo and J. Gao, J. Phys. Chem. B 110, 2976 (2006). 10.1021/jp057017u
16. J. Gao, D. Habibollazadeh, and L. Shao, J. Phys. Chem. 99, 16460 (1995). 10.1021/j100044a039
17. A. Morita and S. Kato, J. Chem. Phys. 108, 6809 (1998). 10.1063/1.476096
18. T. A. Halgren and W. Damm, Curr. Opin. Struct. Biol. 11, 236 (2001). 10.1016/S0959-440X(00)00196-2
19. P. Ren and J. W. Ponder, J. Comput. Chem. 23, 1497 (2002). 10.1002/jcc.10127
20. G. A. Kaminski, H. A. Stern, B. J. Berne, R. A. Friesner, Y. X. Cao, R. B. Murphy, R. Zhou, and T. A. Halgren, J. Comput. Chem. 23, 1515 (2002). 10.1002/jcc.10125
21. A. D. J. MacKerell, J. Comput. Chem. 25, 1584 (2004). 10.1002/jcc.20082
22. S. Patel, A. D. Mackerell, Jr. , and C. L. Brooks III, J. Comput. Chem. 25, 1504 (2004). 10.1002/jcc.20077
23. V. M. Anisimov, G. Lamoureux, I. V. Vorobyov, N. Huang, B. Roux, and A. D. MacKerell, Jr. , J. Chem. Theory Comput. 1, 153 (2005). 10.1021/ct049930p
24. E. Harder, V. M. Anisimov, I. V. Vorobyov, P. E. M. Lopes, S. Y. Noskov, A. D. MacKerell, Jr. , and B. Roux, J. Chem. Theory Comput. 2, 1587 (2006). 10.1021/ct600180x
25. W. L. Jorgensen, J. Chem. Theory Comput. 3, 1877 (2007). 10.1021/ct700252g
26. W. Xie, J. Pu, A. D. Mackerell, Jr. , and J. Gao, J. Chem. Theory Comput. 3, 1878 (2007). 10.1021/ct700146x
27. M. Isegawa and S. Kato, J. Chem. Theory Comput. 5, 2809 (2009). 10.1021/ct900295u
28. J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera, M. J. Schnieders, I. Haque, D. L. Mobley, D. S. Lambrecht, R. A. DiStasio, Jr. , M. Head-Gordon, G. N. I. Clark, M. E. Johnson, and T. Head-Gordon, J. Phys. Chem. B 114, 2549 (2010). 10.1021/jp910674d
29. J. Gao, J. Phys. Chem. B 101, 657 (1997). 10.1021/jp962833a
30. W. Xie and J. Gao, J. Chem. Theory. Comput. 3, 1890 (2007). 10.1021/ct700167b
31. W. Xie, L. Song, D. G. Truhlar, and J. Gao, J. Chem. Phys. 128, 234108 (2008). 10.1063/1.2936122
32. L. Song, J. Han, Y. Lin, W. Xie, and J. Gao, J. Phys. Chem. A 113, 11656 (2009). 10.1021/jp902710a
33. H. Leverentz, J. Gao, and D. G. Truhlar, Theor. Chem. Acc. 129, 3 (2011). 10.1007/s00214-011-0889-9
34. A. Cembran, P. Bao, Y. Wang, L. Song, D. G. Truhlar, and J. Gao, J. Chem. Theory Comput. 6, 2469 (2010). 10.1021/ct100268p
35. H. Li, M. S. Gordon, and J. H. Jensen, J. Chem. Phys. 124, 214108 (2006). 10.1063/1.2196884
36. P. N. Day, J. H. Jensen, M. S. Gordon, S. P. Webb, W. J. Stevens, M. Kraus, D. Garmer, H. Basch, and D. Cohen, J. Chem. Phys. 105, 1968 (1996). 10.1063/1.472045
37. M. S. Gordon, M. A. Freitag, P. Bandyopadhyay, J. H. Jensen, V. Kairys, and W. J. Stevens, J. Phys. Chem. A 105, 293 (2001). 10.1021/jp002747h
38. A. J. Stone, Chem. Phys. Lett. 211, 101 (1993). 10.1016/0009-2614(93) 80058-W
39. N. D. Mermin, Phys. Rev. 137, 1441 (1965). 10.1103/PhysRev.137.A1441
40. D. A. McQuarrie, Statistical Mechanics (Harper Collins, New York, 1976).
41. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964). 10.1103/PhysRev.136.B864
42. K. Shiratori and K. Nobusada, J. Chem. Phys. Lett. 451, 158 (2008). 10.1016/j.cplett.2007.11.081
43. T. Biben and D. Frenkel, J. Phys.: Condens. Matter 14, 9077 (2002). 10.1088/0953-8984/14/40/302
44. M. P. Grumbachtll, Detlef Hohl, R. M. Martint, and R. Car, J. Phys.: Condens. Matter 6, 1999 (1994). 10.1088/0953-8984/6/10/017
45. M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13709 (1992). 10.1103/PhysRevB.45.13709
46. R. M. Wentzcovitch, J. L. Martins, and P. B. Allen, Phys. Rev. B 45, 11372 (1992). 10.1103/PhysRevB.45.11372
47. R. T. Sanderson, Science 114, 670 (1951). 10.1126/science.114.2973.670
48. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Phys. Chem. 68, 3801 (1978). 10.1063/1.436185
49. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996). 10.1021/jp960669l
50. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 108, 4315 (1986). 10.1021/ja00275a013
51. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994). 10.1063/1.468398
52. A. K. Rappe and W. A. Goddard, III, J. Phys. Chem. 95, 3358 (1994). 10.1021/j100161a070
53. D. M. York and W. Yang, J. Chem. Phys. 104, 159 (1996). 10.1063/1.470886
54. H. A. Stern, G. A. Kaminski, J. L. Banks, R. Zhou, B. J. Berne, and R. A. Friesner, J. Phys. Chem. B 103, 4730 (1999). 10.1021/jp984498r
55. R. Chelli and P. Procacci, J. Chem. Phys. 117, 9175 (2002). 10.1063/1.1515773
56. P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, and J. P. Tollenaere, J. Phys. Chem. A 106, 7887 (2002). 10.1021/jp0205463
57. P. Bultinck, W. Langenaeker, P. Lahorte, F. De Proft, P. Geerlings, C. Van Alsenoy, and J. P. Tollenaere, J. Phys. Chem. A 106, 7895 (2002). 10.1021/jp020547v
58. J. Gasteiger and M. Marsili, Tetrahedron 36, 3219 (1980). 10.1016/0040-4020(80)80168-2
59. R. Chelli, P. Procacci, R. Righini, and S. Califano, J. Chem. Phys. 111, 8569 (1999). 10.1063/1.480198
60. J. Morales and T. J. Martinez, J. Phys. Chem. A 105, 2842 (2001). 10.1021/jp003823j
61. J. Chen and T. J. Martinez, Chem. Phys. Lett. 438, 315 (2007). 10.1016/j.cplett.2007.02.065
62. D. Mathieu, J. Chem. Phys. 127, 224103 (2007). 10.1063/1.2803060
63. G. L. Warren, J. E. Davis, and S. Patel, J. Chem. Phys. 128, 144110 (2008). 10.1063/1.2872603
64. J. E. Davis, G. L. Warren, and S. Patel, J. Phys. Chem. B 112, 8298 (2008). 10.1021/jp8003129
65. H. S. Smalo, P.-O. strand, and L. Jensen, J. Chem. Phys. 131, 044101 (2009). 10.1063/1.3166142
66. K. Aoki, S. Tanaka, and T. Nakano, Chem-Bio Informatics 9, 30 (2009). 10.1273/cbij.9.30
67. H. Nakano, T. Yamamoto, and S. Kato, J. Chem. Phys. 132, 044106 (2010). 10.1063/1.3298873
68. H. P. Pritchard, J. Am. Chem. Soc. 85, 1876 (1963). 10.1021/ja00895a043
69. P. D. Lyne, M. Hodoscek, and M. Karplus, J. Phys. Chem. A 103, 3462 (1999). 10.1021/jp982115j
70. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955) 10.1063/1.1740588
71. T. A. Koopmans, Physica 1, 104 (1933). 10.1016/S0031-8914(34)90011-2
72. Y. Zhao and D. G. Truhlar, Ther. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
73. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab initio Molecular Orbital Theory (Wiley, New York, 1986).
74. M. Gussoni, M. N. Ramos, C. Castiglioni, and G. Zerbi, Chem. Phys. Lett. 142, 515 (1987). 10.1016/0009-2614(87)80654-1
75. J. Li, T. Zhu, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. A 102, 1820 (1998). 10.1021/jp972682r
76. P. Zhang, P. Bao, and J. Gao, Comput. Chem. 32, 2127 (2011). 10.1002/jcc.21795
77. J. Gao, ACS Symp. Ser. 569, 8 (1994) 10.1021/symposium
78. D. Riccardi, G. Li, and Q. Cui, J. Phys. Chem. B 108, 6467 (2004). 10.1021/jp037992q
79. J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, J. Comp. Chem. 25, 1157 (2004). 10.1002/jcc.20035
80. A. Bondi, J. Phys. Chem. 68, 441 (1964). 10.1021/j100785a001
81. E. Ruiz, D. R. Salahub, and A. Vela, J. Phys. Chem. 100, 12265 (1996). 10.1021/jp9533077
82. I. Alkorta, I. Rozas, and J. Elguero, J. Phys. Chem. A 102, 9278 (1998). 10.1021/jp982251o
83. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 1, 415 (2005). 10.1021/ct049851d
84. B. Wang and D. G. Truhlar, J. Chem. Theory. Comput. 6, 3330 (2010). 10.1021/ct1003862
85. M. A. Freitag, M. S. Gordon, J. H. Jensen, and W. J. Stevens, J. Chem. Phys. 112, 7300 (2000). 10.1063/1.481370
86. J. Cioslowski, J. Am. Chem. Soc. 111, 8333 (1989). 10.1021/ja00204a001
87. P.-O. strand, K. Ruud, K. V. Mikkelsen, and T. Helgaker, J. Phys. Chem. A 102, 7686 (1998). 10.1021/jp980574e