On some ways of modifying semiempirical quantum chemical methods

International Journal of Quantum Chemistry

Volumn 58, Issue 2, 1996, Pages 175-184

  Zhidomirov, G M ^a   Zhanpeisov, N U ^a   Zilberberg, I L ^a   Yudanov, I V ^a  

^a BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0006502579     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)58:2<175::AID-QUA6>3.0.CO;2-V     Document Type: Article

References (64)

1. J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys. 13, S129 (1965).
2. J. A. Pople and G. A. Segal, J. Chem. Phys. 44, 3289 (1966).
3. J. A. Pople, D. L. Beveridge, and P. A. Dobosh, J. Chem. Phys. 47, 2026 (1967).
4. H. H. Jaffe, J. Chem. Phys. 48, 1867 (1968).
5. A. D. Bacon and M. C. Zerner, Theor. Chim. Acta 29, 2173 (1979).
6. R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc. 97, 1285 (1975).
7. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
8. M. J. S. Dewar, E. G. Zoeblisch, E. F. Healy, and J. J. P Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
9. J. J. P. Stewart, J. Comput, Chem. 10, 209 (1989).
10. D. N. Nanda and K. Jug, Theor. Chim. Acta 57, 95 (1980).
11. G. M. Zhidomirov, P. V. Schastnev, and N. D. Chuvylkin, Quantum Chemical Calculations of Magnetic Resonance Parameters (Nauka, Novosibirsk, 1978).
12. G. N. La Mar, W. D. Horrocks, Jr., and R. H. Holm, Eds., NMR of Paramagnetic Molecules (Academic Press, New York, London, 1973).
13. V. M. Nekipelov and K. I. Zamaraev, Zh. Fiz. Khim. 52, 2155 (1978).
14. D. W. Clack, Mol. Phys. 27, 1513 (1974).
15. B. N. Plakhutin, PhD Thesis (Institute of Catalysis, Novosibirsk, 1983).
16. G. M. Zhidomirov, P. V. Schastnev, B. N. Plakhutin, V. G. Malkin, R. N. Musin, and S. A. Mustafaev, Khim. Fiz. 7, 1029 (1988).
17. R. C. Elder, Inorg. Chem. 7, 2316 (1968).
18. E. E. Zaev, Yu. N. Molin, G. M. Zhidomirov, and V. V. Voevodskii, Dokl. Akad. Nauk USSR 173, 1370 (1967).
19. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
20. S. N. Mohammad and A. J. Hopfinger, Int. J. Quantum Chem. 22, 1189 (1982).
21. K. Ya. Burstein and A. N. Isaev, Theor. Chim. Acta 64, 397 (1984).
22. A. A. Voityuk and A. A. Bliznyuk, Theor. Chim. Acta 72, 223 (1987).
23. J. J. P Stewart, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds. (VCH, New York, 1990, p. 45).
24. K. Jug and G. Geudrner, J. Comp. Chem. 14, 639 (1993).
25. M. A. Rios and J. Rodriguez, J. Comp. Chem. 13, 860 (1992).
26. N. U. Zhanpeisov, A. G. Pelmenschikov, and G. M. Zhidomirov, J. Strukt. Khim. 28, 3 (1987).
27. M. D. Newton and S. Ehrenson, J. Am. Chem. Soc. 93, 4971 (1971).
28. G. Leroy, G. Loutermann-Leloup, and P. Ruelle, J. Chem. Phys. 76, 2 (1979).
29. A. Pullmann and A. M. Armbruster, Int. J. Quantum Chem. S8, 169 (1974).
30. K. Morokuma and L. Peterson, J. Chem. Phys. 48, 3275 (1968).
31. M. De. Paz, A. Guidoui, and L. Friedmann, J. Chem. Phys. 52, 687 (1970).
32. J. D. Payzant, A. J. Gunningham, and P. Kebarle, Can. J. Chem. 51, 3242 (1973).
33. G. M. Zhidomirov and N. U. Zhanpeisov, Khim. Fiz. 11, 670 (1992).
34. B. I. Verkin, I. K. Jenson, L. F. Suchodub, and A. B. Teplitskii, Interaction of the Biomolecules. New Experimental Approaches and Methods (Naukova Dumka, Kiev, 1985) (in Russian).
35. N. C. Seeman, J. M. Rosenberg, F. L. Saddath, J. J. Kim, and A. Rich, J. Mol. Biol. 104, 109 (1976).
36. N. U. Zhanpeisov and G. M. Zhidomirov, React. Kinet. Catal. Lett. 38, 395 (1989).
37. A. G. Pelmenshchikov, E. A. Paukshtis, N. U. Zhanpeisov, V. I. Pavlov, and G. M. Zhidomirov, React. Kinet. Catal. Lett. 33, 423 (1987).
38. N. U. Zhanpeisov, PhD Thesis (Novosibirsk, 1987).
39. L. Little, Infrared Spectra of Adsorbed Molecules (Academic Press, London, New York, 1966).
40. E. Clementi, J. Chem. Phys. 47, 2323 (1967).
41. P.-O. Löwdin, J. Chem. Phys. 18, 365 (1950).
42. I. Fischer-Hjalmars, J. Chem. Phys. 42, 1962 (1965).
43. R. D. Brown and K. R. Roby, Theor. Chim. Acta 16, 175 (1980).
44. J. Li, P. Correa de Mello, and K. Jug, J. Comput. Chem. 10, 85 (1992).
45. M. J. Filatov, O. V. Gritsenko, and G. M. Zhidomirov, Theor. Chim. Acta 72, 211 (1987).
46. M. J. Filatov, I. L. Zilberberg, and G. M. Zhidomirov, Int. J. Quantum Chem. 44, 565 (1992).
47. M. Kolb and W. Thiel, J. Comput. Chem. 14, 775 (1993).
48. A. A. Bagatur'yants, O. V. Gritsenko, and G. M. Zhidomirov, Zh. Fiz. Khim. 84, 2993 (1980).
49. J. H. Ammeter, H. B. Burgi, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. 100, 3686 (1978).
50. L. Oleari, L. Di Sipio, and G. De Michelis, Mol. Phys. 10, 97 (1966).
51. L. Di Sipio, E. Tondello, G. De Michelis, and L. Oleari, Chem. Phys. Phys. Lett. 11, 287 (1971).
52. M. J. Filatov, O. V. Gritsenko, and G. M. Zhidomirov, J. Mol. Catal. 54, 462 (1989).
53. M. J. Filatov, E. P. Talsi, O. V. Gritsenko, G. M. Zhidomirov, and K. I. Zamaraev, J. Chem. Soc. Dalton Trans. 3265 (1990).
54. O. V. Gritsenko, A. A. Bagaturyants, and V. B. Kazansky, Int. J. Quantum Chem. 29, 1799 (1986).
55. M. J. Filatov, A. G. Pelmenschikov, and G. M. Zhidomirov, J. Mol. Catal. 80, 243 (1993).
56. I. L. Zilberberg, G. M. Zhidomirov, and I. Ya. Skuratovskii, J. Mol. Struct. (Theochem) 285, 129 (1993).
57. M. J. Filatov, G. L. Elizarova, G. V. Gerasimov, G. M. Zhidomirov, and V. N. Parmon, J. Mol. Catal. 91, 71 (1994).
58. K. R. Roby, Chem. Phys. Lett. 11, 6 (1971).
59. K. R. Roby, Chem. Phys. Lett. 12, 579 (1972).
60. J. T. Gleghorn and F. W. McConkey, Theor. Chim. Acta 61, 283 (1982).
61. B. J. Duke and M. P. S. Collins, Theor. Chim. Acta 58, 233 (1981).
62. H. Hellmann, Acta Physicochim. URSS 1, 913 (1935).
63. K. Ruedenberg, J. Chem. Phys. 19, 1433 (1951).
64. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).