Molecular electrostatic potentials from density functional theory

Theoretical and Computational Chemistry

Volumn 3, Issue C, 1996, Pages 105-142

  Köster, Andreas M ^a   Leboeuf, Martin ^b,c   Salahub, Dennis R ^b,c  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^b UNIVERSITÉ DE MONTRÉAL   (Canada)

^c Centre de Recherche en Calcul Applique   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962338941     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S1380-7323(96)80042-2     Document Type: Chapter

References (99)

1. Náray-Szabo G., and Ferenczy G.G. Chem. Rev. 95 (1995) 829
2. Gadre S.R., Kulkarni S.A., and Shrivastava I.H. J. Chem. Phys. 96 (1992) 5253
3. Kulkarni S.A., and Gadre S.R. J. Mol. Struct. (THEOCHEM) 361 (1996) 83
4. Weinstein H., Osman R., Green J.P., and Topiol S. In: Politzer P., and Truhlar D.G. (Eds). Chemical Applications of Atomic and Molecular Electrostatic Potentials (1981), Plenum Press, New York 309
5. Kaufman J.J., Hariharan P.C., Tobin F.L., and Petrongolo C. Chemical Applications of Atomic and Molecular Electrostatic Potentials. In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum Press, New York 335
6. Pullman A., and Pullman B. Chemical Applications of Atomic and Molecular Electrostatic Potentials. In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum Press, New York 381
7. Murray J.S., and Politzer P. Theor. Chim. Acta 72 (1987) 507
8. Sjoberg P., Murray J.S., Brinck T., Evans P., and Politzer P. J. Mol. Graphics 8 (1990) 81
9. Murray J.S., Brinck T., and Politzer P. Int. J. Quantum Chem. Quantum Biology Symp. 18 (1991) 91
10. Tomasi J., Bonaccorsi R., and Cammi R. Theoretical Models of Chemical Bonding. Part 4. In: Maksić Z.B. (Ed) (1991), Springer-Verlag, Berlin 229
11. Carrupt P.A., El Tayar N., Karlen A., and Testa B. Methods Enzmol. 203 (1991) 638
12. Pepe G., Siri D., and Reboul J.P. J. Mol. Struct. (THEOCHEM) 256 (1992) 175
13. Cummins P.L., and Gready J.E. Chem. Phys. Lett. 174 (1990) 355
14. Sokalski W.A., Lai J., Luo N., Sun S., Shibata M., Ornstein R., and Rein R. Int. J. Quantum Chem. Quantum Biology Symp. 18 (1991) 61
15. Stone A.J. Theoretical Models of Chemical Bonding. Part 4. In: Maksić Z.B. (Ed) (1991), Springer-Verlag, Berlin 103
16. Brinck T., Murray J.S., and Politzer P. Int. J. Quantum Chem. Quantum Biology Symp. 19 (1992) 57
17. Jug K., Albert K., and Gerwens H. J. Chem. Phys. 101 (1994) 11060
18. Pink M., and Bonham R.A. Chemical Applications of Atomic and Molecular Electro-static Potentials. In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum Press, New York 93
19. Truhlar D.G. Chemiocal Applications of Atomic and Molecular Electrostatic Potentials. In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum Press, New York 123
20. Rinaldi D., and Rivail J.-L. Wheor. Chim. Acta 32 (1973) 57
21. Tapia O., and Goscinski O. Mol. Phys. 29 (1975) 1653
22. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117
23. Rauhut G., Clark T., and Steinke T. J. Am. Chem. Soc. 115 (1993) 9174
24. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
25. C.Kölle, K. Jug, J. Comp. Chem. in press
26. Bishop D.M., and Cybulski S.M. J. Chem. Phys. 100 (1994) 6628
27. A.M. Köster, P. Calaminici, N. Russo, Phys. Rev. A, in press
28. N. Godbout, V.G. Malkin, O.L. Malkina, D.R. Salahub, J. Chem. Phys. Submitted
29. Luque F.J., Orozco M., Illas F., and Rubio J. J. Am. Chem. Soc. 113 (1993) 5203
30. Halliday D., and Resnick R. Physics Parts I and II (1966), John Wiley & Sons, New York 718
31. Köster A.M., Kölle C., and Jug K. J. Chem. Phys. 99 (1993) 1224
32. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
33. Dreizler R.M., and Gross E.K.U. Density Functional Theory (1990), Springer-Verlag, Berlin
34. St-Amant A., and Salahub D.R. Chem. Phys. Lett. 169 (1990) 387
35. Sadlej A.J. Theoro Chim. Acta 79 (1991) 123
36. Callomon J.H., Hirota E., Kuchitsu K., Lafferty W.J., Maki A.G., and Pote C.S. Landolt-Bhrnstein, New Series, Group II. In: Hellweg K.-H., and Hellweg A.M. (Eds). Structure Data on Free Polyatomic Molecules Vol. 7 (1976), Springer-Verlag, Berlin
37. Special Publication No. 11. Bowen H.J.M., Donohue J., Jenkin D.G., Kennard O., Wheatley P.J., and Whiffen D.H. Tables of Interatomic Distances and Configuration in Molecules and Ions. In: Sutton L.E., Jenkin D.G., Mitchell A.D., and Cross L.C. (Eds) (1958), The Chemical Society, London
38. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
39. Perdew J.P., and Wang Y. Phys. Rev. B 33 (1986) 8800
40. Perdew J.P. Phys. Rev. B 33 (1986) 8822
41. Revision F. Frisch M.J., Head-Gordon M., Trucks G.W., Foresman J.B., Schlegel H.B., Raghavachari K., Robb M., Binkley J.S., Gonzalez C., Defrees D.J., Fox D.J., Whiteside R.A., Seeger R., Melius C.F., Baker J., Martin R.L., Kahn L.R., Stewart J.J.P., Topiol S., and Pople J.A. Gaussian 90 (1990), Gaussian, Inc., Pittsburgh PA
42. A.M. Köster, M. Leboeuf, D.R. Salahub, deMon-properties, Université de Montréal
43. Gray C.G., and Gubbins K.E. Theory of molecular fluids. The International series of monographs on chemistry 9 (1984), Oxford University Press, Oxford
44. Marshall M.D., and Muenter J.S. J. Mol. Spectrosc. 85 (1981) 322
45. Hehre W.J., Radom L., Schleyer P.V.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), John Wiley & Sons, New York 68
46. Godbout N., Salahub D.R., Andzelm J., and Wimmer E. Can. J. Chem. 70 (1992) 560
47. Guan J., Duffy P., Carter J.T., Chong D.P., Casida K.C., Casida M.E., and Wrinn M. J. Chem. Phys. 98 (1993) 4753
48. Almlöf J., and Taylor P.R. J. Chem. Phys. 86 (1987) 4070
49. Widmark P.O., Roos P.O., and Malmqvist P.Å. Theor. Chim. Acta 77 (1990) 291
50. G. de Luca, N. Russo, E. Sicilia, M. Toscano, Gazzetta in press
51. Obara S., and Saika A. J. Chem. Phys. 84 (1986) 3963
52. Weinstein H., Politzer P., and Srebrenik S. Theor. Chim. Acta 38 (1975) 159
53. Hall G.G. Int. Rev. Phys. Chem. 5 (1986) 115
54. Sen K.D., and Politzer P. J. Chem. Phys. 90 (1989) 4370
55. Pathak R.K., and Gadre S.R. J. Chem. Phys. 93 (1990) 1770
56. Silberbach H. J. Chem. Phys. 93 (1990) 8638
57. Gadre S.R., Kulkarni S.A., and Pathak R.K. J. Chem. Phys. 93 (1990) 8639
58. Jug K., Ahlswede B., and Geudtner G. Int. J. Quantum Chem. 55 (1995) 411
59. Rein R. Adv. Quantum Chem. 7 (1973) 335
60. Dovesi R., Pisani C., Ricca F., and Roetti C. J. Chem. S.c. Faraday Trans. 2 70 (1974) 1381
61. Claverie P. In: Chalvet O., Daudel R., Diner S., and Malrieu J.P. (Eds). Localization and Delocalization in Quantum Chemistry Vol. 2 (1976), Reidel, Dordrecht
62. Mezei M., and Campbell E.S. Theor. Chim. Acta 43 (1977) 227
63. Hirshfeld F.L. Theor. Chim. Acta 44 (1977) 129
64. Pullman A., and Perahia D. Wheor. Chim. Acta 48 (1978) 29
65. Bentley J. Chemical Applications of Atomic and Molecular Electrostatic Potentials. In: Politzer P., and Truhlar D.G. (Eds) (1981), Plenum Press, New York 63
66. Stone A.J. Chem. Phys. Lett. 83 (1981) 233
67. Sokalski W.A., and Poirier R.A. Chem. Phys. Lett. 98 (1983) 86
68. Vigne-Maeder F., and Claverie P. J. Chem. Phys. 88 (1988) 4934
69. Löwdin P.O. J. Chem. Phys. 18 (1950) 365
70. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
71. Bader R.F.W., Sadall P.M., and Cade P.E. J. Am. Chem. Soc. 93 (1971) 3095
72. Evans R.S., and Hubeey J.E. Chem. Phys. Lett. 19 (1973) 114
73. Cox S.R., and Williams D.E. J. Comp. Chem. 2 (1981) 304
74. Reed A.E., Weinstock R.B., and Weinhold F. J. Chem. Phys. 83 (1985) 735
75. Smith C.M., and Hall G.G. Int. J. Quantum Chem. 31 (1987) 685
76. Chirlian L.E., and Francl M. J. Comp. Chem. 8 (1987) 894
77. Cioslowski J. Phys. Ray. Lett. 62 (1989) 1469
78. Köster A.M., and Jug K. Int. J. Quantum Chem. 48 (1993) 295
79. Sokalski W.A., and Sawaryn A. J. Chem. Phys. 87 (1987) 526
80. M. Leboeuf, A.M. Köster, D.R. Salahub to be submitted.
81. Scrocco E., and Tomasi J. Adv. Quant. Chem. 11 (1978) 115
82. Gadre S.R., and Shrivastava I.H. J. Chem. Phys. 94 (1991) 4384
83. Becke A.D., and Edgecomb K. J. Chem. Phys. 96 (1992) 5253
84. Savin A., Becke A.D., Flad H.-J., Nesper R., Preuss H., and von Schnering H.G. Angew. Chem. 30 (1991) 409 Int. Ed. Engl.
85. Savin A., Jepsen O., Flad J., Andersen O.K., Preuss H., and von Schnering H.G. Angew. Chem. 31 (1992) 187 Int. Ed. Engl.
86. Silvi B., and Savin A. Nature 371 (1994) 683
87. Bader R.F.W. Atoms in Molecules. A Quantum Theory (1990), Clarendon
88. Collard K., and Hall G.G. Int. J. Quant. Chem. 12 (1977) 623
89. Krack M., and Jug K. Chem. Phys. 192 (1995) 127
90. M. Krack, A.M. Köster, K. Jug, J. Comp. Chem. in press
91. Haeberlein M., Murray J.S., Brinck T., and Politzer P. Can. J. Chem. 70 (1992) 2209
92. B. Zimmermann, A.M. Köster, K. Jug, to be published
93. Supplement, IUPAC. Perrin D.D. Dissociation Constants of Organic Bases in Aqueous Solution (1972), Butterworths, London
94. Houk K.N., Gonzá1ez J., and Li Y. Acc. Chem. Res. 28 (1995) 81
95. Davis W.C. Sci. Am. 256 (1987) 106
96. Dremin A.N., and Klimenko V.Y. Prog. Astronaut. Aeronaut. 75 (1981) 253
97. Brenner D.W., Robertson D.H., Elert M.L., and White C.T. Phys. Rev. Lett. 70 (1993) 2174
98. D. Wei, D.R. Salahub, B.I. Dunlap, C.T. White, unpublished
99. D. Wei, D.R. Salahub, unpublished