BOVB - A valence bond method incorporating static and dynamic correlation effects

Theoretical and Computational Chemistry

Volumn 10, Issue , 2002, Pages 187-225

  Hiberty, P C ^a   Shaik, S ^b  

^a UNIVERSITÉ PARIS SUD   (France)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

FLUORINE; HYDROFLUORIC ACID;

ACCELERATION; ACCURACY; BREATHING ORBITAL VALENCE BOND METHOD; CALCULATION; CORRELATION ANALYSIS; CORRELATION COEFFICIENT; COVALENT BOND; DISSOCIATION; DYNAMICS; ELECTRON; ENERGY; MATHEMATICAL ANALYSIS; METHODOLOGY; PROCESS OPTIMIZATION; QUANTITATIVE ANALYSIS; REVIEW; STRUCTURE ANALYSIS;

EID: 0036921627     PISSN: 13807323     EISSN: None     Source Type: Book Series    
DOI: 10.1016/s1380-7323(02)80008-5     Document Type: Review

References (95)

1. (a) L. Pauling, J. Amer. Chem. Soc. 53 (1931) 1367;
2. (b) Pauling, J. Amer. Chem. Soc. 54 (1932) 998, 3570;
3. (c) L. Pauling, The Nature of the Chemical Bond, 3rd edn. Cornell University Press, Ithaca, NY, 1960.
4. (a) J. C. Slater, Phys. Rev 35 (1930) 509;
5. (b) J. C. Slater, Phys. Rev 38 (1931) 1109;
6. (c) J. C. Slater, Phys. Rev 41 (1932) 255.
7. G. W. Wheland, Resonance in Organic Chemistry, John Wiley New York, 1955.
8. S. S. Shaik, J. Amer. Chem. Soc. 103 (1981) 3692;
9. (b) A. Pross, S. S. Shaik, Acc. Chem. Res. 16 (1983) 363;
10. (c) A. Pross, Adv. Phys. Org. Chem. 21 (1985) 99;
11. (d) A. Pross, Acc. Chem. Res. 18 (1985) 212;
12. (e) S. S. Shaik. in: J. Bertran, I. G. Csizmadia (Eds) New Concepts for Understanding Organic Reactions, Kluwer, Dordrecht, 1989: NATO ASI Series Vol. C267;
13. (f) S. S. Shaik, P. C. Hiberty, in: Z. B. Maksic (Ed) Theoretical Models of the Chemical Bonding, Part 4, Springer, Heidelberg, 1991, pp 269-322.
14. (g) S. Shaik, A. Shurki, Angew. Chem. Int. Ed. 38 (1999) 586.
15. (h) S. S. Shaik, Prog. Phys. Org. Chem. 15 (1985) 197.
16. (i) S. Shaik, P.C. Hiberty, Adv. Quant. Chem. 26 (1995) 100.
17. (a) A. Sevin, P. C. Hiberty, J.-M. Lefour, J. Am. Chem. Soc. 109 (1987) 1845;
18. (b) A. Sevin, P. Chaquin, L. Hamon, P. C. Hiberty, J. Am. Chem. Soc. 110 (1988) 5681;
19. (c) A. Sevin, C. Giessner-Prettre, P.C. Hiberty, E. Noizet, J. Phys. Chem. 95 (1991) 8580.
20. (a) S.S. Shaik, P.C. Hiberty, J.M. Lefour, G. Ohanessian, J. Amer. Chem. Soc. 109 (1987) 363;
21. (b) S.S. Shaik, P.C. Hiberty, G. Ohanessian, J.M. Lefour, J. Phys. Chem. 92 (1988) 5086;
22. (c) S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty, J. Amer. Chem. Soc. 118 (1996) 666;
23. (d) S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty, Chem. Rev. in press.
24. D. Lauvergnat, P.C. Hiberty, J. Amer. Chem. Soc. 119 (1997) 9478.
25. P.C. Hiberty, C. P. Byrman, J. Am. Chem. Soc, 117 (1995) 9875.
26. J.D. da Motta Neto, M.A.C. Nascimento, J. Phys. Chem. 100 (1996) 15105.
27. (a) J.-K. Hwang, G. King, S. Creighton, A. Warshel, J. Am. Chem. Soc. 110 (1988) 5297.
28. (b) S.S. Shaik, J. Am. Chem. Soc. 106 (1984) 1227.
29. P.C. Hiberty, J.P. Flament, E. Noizet, Chem. Phys. Lett. 189 (1992) 259.
30. P.C. Hiberty, S. Humbel, C.P. Byrman, J.H. van Lenthe, J. Chem. Phys. 101 (1994) 5969.
31. P.C. Hiberty, S. Humbel, P. Archirel, J. Phys. Chem. 98 (1994) 11697.
32. Hartree-Fock: (a) V. Fock, Z. Phys. 61 (1930) 126;
33. (b) J.C. Slater, Phys. Rev. 35 (1930) 210.
34. H. Heitler, F. London, Z. Phys. 44 (1927) 455.
35. S.S. Shaik, P.C. Hiberty, J. Amer. Chem. Soc. 107 (1985) 3089.
36. C.A. Coulson, I. Fischer, Phil. Mag. 40 (1949) 386.
37. A.C. Hurley, J. Lennard-Jones, J.A. Pople, Proc. Roy. Soc. A220 (1953) 446.
38. (a) W.J. Hunt, P. J. Hay, W.A. Goddard, J. Chem. Phys. 57 (1972) 738;
39. (b) W.A. Goddard, L.B. Harding, Ann. Rev. Phys. Chem. 29 (1978) 363;
40. (c) F. B. Bobrowicz, W.A. Goddard, in: Methods of Electronic Structure Theory, H.F. Schaefer (ed.), Plenum Press, New York, 1977, pp. 79-127;
41. (d) A. F. Voter, W. A. Goddard, J. Chem. Phys. 75 (1981) 3638.
42. D.L. Cooper, J. Gerratt, M. Raimondi, Adv. Chem. Phys. 69 (1987) 319;
43. (b) D.L. Cooper, J. Gerratt, M. Raimondi, Int. Rev. Phys. Chem. 7 (1988) 59;
44. (c) D.L. Cooper, J. Gerratt, M. Raimondi, in: Valence Bond Theory and Chemical Structure, D.J. Klein, N. Trinajstic (eds.), Elsevier, 1990, p. 287;
45. (d) D. L. Cooper, J. Gerratt, M. Raimondi,Top. Current Chem. 153 (1990) 41.
46. (e) P.B. Karadakov, J. Gerratt, D.L. Cooper, M. Raimondi, Chem. Rev. 91 (1991) 929.
47. (a) J. Verbeek, Ph.D. Thesis, University of Utrecht, 1990;
48. (b) J. Verbeek, J.H. van Lenthe, J. Mol. Struc. (Theochem) 229 (1991) 115;
49. (c) J. Verbeek, J.H. van Lenthe, Int. J. Quant. Chem. 40 (1991) 201.
50. J. Verbeek, J.H. Langenberg, C.P. Byrman, J.H. van Lenthe, TURTLE-An ab initioVB/VBSCF/VBCI program: Theoretical Chemistry Group, Debye Institute, University of Utrecht, 1993.
51. M.B. Lepetit, J.P. Malrieu, J. Phys. Chem. 97 (1993) 94.
52. C.F. Jackels, E.R. Davidson, J. Chem. Phys. 64 (1976) 2908.
53. (a) A.F. Voter, W.A. Goddard III, Chem. Phys. 57 (1981) 253;
54. (b) A.F. Voter, W.A. Goddard III, J. Chem. Phys. 75 (1981) 3638;
55. (c) A.F. Voter, W.A. Goddard III, J. Amer. Chem. Soc. 108 (1986) 2830.
56. (a) E. Hollauer, M.A.C. Nascimento, Chem. Phys. lett. 184 (1991) 470;
57. (b) E. Hollauer, M.A.C. Nascimento, J. Chem. Phys. 99 (1993) 1207;
58. (c) E. Hollauer, M.A.C. Nascimento, Chem. Phys. 177 (1993) 79;
59. (d) C.E. Bielscowsky, M.A.C. Nascimento, E. Hollauer, Phys. Rev. A 43 (1992) 7942.
60. G. Ohanessian, P.C. Hiberty, Chem. Phys. Lett. 137 (1987) 437.
61. W.D. Laidig, P. Saxe, R.J. Bartlett, J. Chem. Phys. 86 (1987) 887.
62. M. Merchan, J. P. Daudey, R. Gonzales-Luque, I. Nebot-Gil, Chem. Phys. 141 (1990) 285.
63. K.P. Huber, G. Herzberg, in: Molecular Spectra and Molecular Structures. IV. Constants of Diatomic Molecules, van Nostrand Reinhold, New York, 1979.
64. P.C. Hiberty, J.M. Lefour, J. Chim. Phys. 84 (1987) 607.
65. C.W. Bauschlicher, P.R. Taylor, J. Chem. Phys. 86 (1987) 887.
66. C.W. Bauschlicher, S.R. Langhoff, P.R. Taylor, N.C. Handy, P.J. Knowles, J. Chem. Phys. 85 (1986) 1469.
67. J.B. Schilling, W.A. Goddard, J.L. Beauchamp, J. Phys. Chem., 91 (1987) 5616.
68. G. Ohanessian, W.A. Goddard, Acc. Chem. Res. 23 (1990) 386.
69. J.M. Galbraith, A. Shurki, S. Shaik, J. Phys. Chem. A 104 (2000) 1262.
70. L.G.M. Petterson, C.W. Bauschlicher, S.R. Langhoff, H. Partridge, J. Chem. Phys. 87 (1987) 481.
71. T. Clark, J. Amer. Chem. Soc. 110 (1988) 1672.
72. P.M.W. Gill, L. Radom, J. Amer. Chem. Soc. 110 (1988) 4931.
73. (a) L. Pauling, J. Amer. Chem. Soc. 53 (1931) 3225. (B) L. Pauling, J. Chem. Phys. 1 (1933) 56.
74. (a) L. Pauling, J. Amer. Chem. Soc. 53 (1931) 3225. (B) L. Pauling, J. Chem. Phys. 1 (1933) 56.
75. Nguyen, M. T.; Ha, T.-K. J. Phys. Chem. 91 (1987) 1703.
76. B. Braïda, P.C. Hiberty, J. Phys. Chem. A 104 (2000) 4618.
77. B. Braïda, D. Lauvergnat, P.C. Hiberty, J. Phys. Chem. A, in press.
78. A.D. McLean, B.H. Lengsfield III, J. Pacansky, Y. Ellinger, J. Chem. Phys. 83 (1985) 3567.
79. Y. Xie, W.D. Allen, Y. Yamaguchi, H.F. Schaefer III, J. Chem. Phys. 104 (1996) 7615.
80. W.R. Wadt, P.J. Hay, J. Chem. Phys. 82 (1985) 284.
81. L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
82. L. Eberson, R. Gonzalez-Luque, J. Lorentzon, M. Merchan, B.O. Roos, J. Amer. Chem. Soc. 115 (1993) 2898.
83. P. Archirel, personal communication.
84. F.X. Gadea, J. Savrda, I. Paidarova, Chem. Phys. Lett. 223 (1994) 369.
85. P.C. Hiberty, S. Humbel, D. Danovich, S. Shaik, J. Amer. Chem. Soc. 117 (1995) 9003.
86. D. Lauvergnat, P.C. Hiberty, D. Danovich, S. Shaik, J. Phys. Chem. 100 (1996) 5715.
87. A. Shurki, P.C. Hiberty, S. Shaik, J. Am. Chem. Soc. 121 (1999) 822.
88. D. Lauvergnat, P. Maitre, P.C. Hiberty, F. Volatron, J. Phys. Chem. 100 (1996) 6463.
89. J.M. Galbraith, E. Blank, S. Shaik, P.C. Hiberty, Chem. Eur. J. 6 (2000) 2425.
90. J.H. Langenberg, P.J.A. Rutink, Theor. Chim. Acta 85 (1993) 285.
91. S. Humbel, I. Demachy, P.C. Hiberty, Chem. Phys. Lett. 247 (1995) 126.
92. H. Basch, J.L. Wolk, S. Hoz, J. Phys. Chem. A 101 (1997) 4996.
93. H. Basch, P. Aped, S. Hoz, Mol. Phys. 89 (1996) 331.
94. S. Shaik, W. Wu, K. Dong, L. Song, P.C. Hiberty, submitted.
95. P.C. Hiberty, C. Megret, W. Wu, L. Song, S. Shaik, manuscript in preparation.