Extension of the pm3 method on s,p,d basis. test calculations on organochromium compounds

Journal of Physical Chemistry

Volumn 100, Issue 15, 1996, Pages 6354-6358

  Ignatov, S K ^a   Razuvaev, A G ^a   Kokorev, V N ^a   Alexandrov, Yu A ^a  

^a University Ofnizjmy Novgorod   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC PROPERTIES; MATHEMATICAL MODELS; MATHEMATICAL TECHNIQUES; MOLECULAR STRUCTURE; ORGANOMETALLICS; QUANTUM THEORY; THERMODYNAMIC PROPERTIES;

DYNAMIC ELECTRON CORRELATIONS; OHNO POTENTIALS; PM3 METHOD; TWO ELECTRON INTERACTIONS;

CHROMIUM COMPOUNDS;

EID: 0030125574     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9528572     Document Type: Article

References (19)

1. Dewar, M. J. S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 48994907.
2. Dewar, M. J. S.; Zoebish, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
3. Stewart, J. J. P. J. Compitt. Chem. 1989, 10, 209-220.
4. Dewar, M. J. S.; Thiel, W. Theor. Chim. Acta 1977, 46, 89-104.
5. McCourt, M.; Denton, J.; Mclver, J. W. Tetrahedron 1988, 44, 7509-7515.
6. Thiel, W.; Voityuk, A. A. Theor. Chim. Ada 1992, 81, 391-404.
7. Thiel, W.; Voityuk, A. A. Int. J. Quantum Chem. 1992, 44, 807829.
8. Filatov, M. J.; Zilberberg, I. L.; Zhidomirov, G. M. Int. J. Quantum Chem. 1992, 44, 565-585.
9. Buehler, R. J.; Hirschfelder, J. O. Phys. Rev. 1951, 83, 628-633.
10. Hobson, E. \V. Tlieory of Spherical and Ellipsoidal Harmonics; Cambridge University Press: London, 1931. '
11. Ignatov, S. K.; Razuvaev, A. G.; Kokorev, V. N. Bipolar expansion of modified Coulomb potential, N. Novgorod, 1993. Deposited in VINITI (Moscow) of 28.04, 1993, N 1132-B93. j
12. Ignatov, S. K.; Razuvaev, A. G. Khim. Fiz. 1995, 14, 177-192.
13. Ignatov, S. K.; Razuvaev, A. G.; Kokorev, V. N. Zh. Struct. Khim. 1991, 35, 24-27. |
14. Klimenko, N. M.; Dyatkina, M. E. Zh. Struct. Khim. 1965,65,755- ! 764. jj
15. Telnoy,V.I.;Rabinovich,I.B.A
16. Energies of Chemical Bonds. lonization Potentials and Electron Affinities; Gurvich, L. V., Karachevtsev, G. V., Kondratiev, V. N., et al.; Moscow, 1974.
17. Vilkov, L. V.; Mastryukov, V. S.; Sadova, N. I. Determination of Molecular Structure; Moscow, 1978.
18. Wells, A. F. Structural Inorganic Chemistry; Oxford, 1986.
19. Osipov, O. A.; Minkin, V. I. Reference Book on Dipole Moments; Moscow, 1965.