Quantum chemical valence indices from the one-determinantal difference approach

Canadian Journal of Chemistry

Volumn 74, Issue 6, 1996, Pages 1121-1130

  Nalewajski, Roman F ^a   Mrozek, Janusz ^a   Mazur, Grzegorz ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Bond multiplicities; Chemical bond: two electron model; Chemical valence: UHF difference approach; Ionic covalent bond components; Propellanes: valence study

Indexed keywords

APPROXIMATION THEORY; ATOMS; ELECTRONS; FINITE DIFFERENCE METHOD; HYDROGEN BONDS; MOLECULES; PROBABILITY; PROPELLANTS;

ATOMS IN MOLECULES; BOND MULTIPLICITIES; COVALENT BONDS; IONIC BONDS; QUADRATIC VALENCE INDICES; QUANTUM CHEMICAL VALENCE INDICES; SEPARATED ATOM LIMIT; TWO ELECTRON MODEL; VALENCE NUMBERS;

CHEMICAL BONDS;

EID: 0030165709     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-126     Document Type: Article

References (35)

1. G.N. Lewis. J. Am. Chem. Soc. 38, 762 (1916); J. Phys. Chem. 1, 17 (1993).
2. G.N. Lewis. J. Am. Chem. Soc. 38, 762 (1916); J. Phys. Chem. 1, 17 (1993).
3. K. Wiberg. Tetrahedron, 24, 1093 (1968).
4. M.S. Gopinathan and K. Jug. Theor. Chim. Acta, 63, 497 (1983); 63, 511 (1983); K. Jug and M.S. Gopinathan. In Theoretical models of chemical bonding. Vol. 2. Edited by Z.B. Maksić. Springer, Heidelberg. 1990. p. 77, and refs. therein.
5. M.S. Gopinathan and K. Jug. Theor. Chim. Acta, 63, 497 (1983); 63, 511 (1983); K. Jug and M.S. Gopinathan. In Theoretical models of chemical bonding. Vol. 2. Edited by Z.B. Maksić. Springer, Heidelberg. 1990. p. 77, and refs. therein.
6. M.S. Gopinathan and K. Jug. Theor. Chim. Acta, 63, 497 (1983); 63, 511 (1983); K. Jug and M.S. Gopinathan. In Theoretical models of chemical bonding. Vol. 2. Edited by Z.B. Maksić. Springer, Heidelberg. 1990. p. 77, and refs. therein.
7. D.R. Armstrong, P.G. Perkins, and J.J.P. Stewart. J. Chem. Soc. Dalton Trans. 838 (1973); M.A. Natiello and J.A. Medrano. Chem. Phys. Lett. 105, 180 (1984).
8. D.R. Armstrong, P.G. Perkins, and J.J.P. Stewart. J. Chem. Soc. Dalton Trans. 838 (1973); M.A. Natiello and J.A. Medrano. Chem. Phys. Lett. 105, 180 (1984).
9. A.B. Sannigrahi and T. Kar. Chem. Phys. Lett. 173, 569 (1990); T. Kar and E.S. Marcos. Chem. Phys. Lett. 192, 14 (1992).
10. A.B. Sannigrahi and T. Kar. Chem. Phys. Lett. 173, 569 (1990); T. Kar and E.S. Marcos. Chem. Phys. Lett. 192, 14 (1992).
11. I. Mayer. Chem. Phys. Lett. 97, 270 (1983); A. Somorgyi and A. Gömöry. Chem. Phys. Lett. 192, 221 (1992).
12. I. Mayer. Chem. Phys. Lett. 97, 270 (1983); A. Somorgyi and A. Gömöry. Chem. Phys. Lett. 192, 221 (1992).
13. M.S. Giambiagi, M. Giambiagi, and F.E. Jorge. Theor. Chim. Acta, 68, 337 (1985); P. Pitanga, M. Giambiagi, and M.S. Giambiagi. Chem. Phys. Lett. 128, 411 (1986).
14. M.S. Giambiagi, M. Giambiagi, and F.E. Jorge. Theor. Chim. Acta, 68, 337 (1985); P. Pitanga, M. Giambiagi, and M.S. Giambiagi. Chem. Phys. Lett. 128, 411 (1986).
15. J. Ciosłowski and S.T. Mixon. J. Am. Chem. Soc. 113, 4142 (1991).
16. J.G. Angyan and I. Mayer. J. Phys. Chem. 98, 5244 (1994).
17. R.F. Nalewajski, A.M. Koster, and K. Jug. Theor. Chim. Acta, 85, 463 (1993).
18. R.F. Nalewajski and J. Mrozek. Int. J. Quantum Chem. 51, 187 (1994).
19. R.F. Nalewajski, S.J. Formosinho, A.J.C. Varandas, and J. Mrozek. Int. J. Quantum Chem. 52, 1153 (1994).
20. R.F. Nalewajski and J. Mrozek. Int. J. Quantum Chem. 57, 377 (1996).
21. R.F. Nalewajski, J. Mrozek, and A. Michalak. Int. J. Quantum Chem. In press.
22. W. Kohn and L.J. Sham. Phys. Rev. [Sect.] A, 140, 1133 (1965).
23. M. Dupuis, D. Spangler, and J.J. Wendoloski. In National resource for computations in chemistry software catalog. Program QGO. University of California, Berkeley. 1980; M.W. Schmidt, K.K. Baldridge, J.A. Boatz, J.H. Jensen, S. Koseki, M.S. Gordon, K.A. Nguyen, T.J. Windus, and S.T. Elbert. QCPE Bull. 10, 52 (1990). See also: General Atomic and Molecular Electronic Structure System GAMESS: User's Guide (North Dakota State University, Fargo and Iowa State University, Ames).
24. M. Dupuis, D. Spangler, and J.J. Wendoloski. In National resource for computations in chemistry software catalog. Program QGO. University of California, Berkeley. 1980; M.W. Schmidt, K.K. Baldridge, J.A. Boatz, J.H. Jensen, S. Koseki, M.S. Gordon, K.A. Nguyen, T.J. Windus, and S.T. Elbert. QCPE Bull. 10, 52 (1990). See also: General Atomic and Molecular Electronic Structure System GAMESS: User's Guide (North Dakota State University, Fargo and Iowa State University, Ames).
25. M. Dupuis, D. Spangler, and J.J. Wendoloski. In National resource for computations in chemistry software catalog. Program QGO. University of California, Berkeley. 1980; M.W. Schmidt, K.K. Baldridge, J.A. Boatz, J.H. Jensen, S. Koseki, M.S. Gordon, K.A. Nguyen, T.J. Windus, and S.T. Elbert. QCPE Bull. 10, 52 (1990). See also: General Atomic and Molecular Electronic Structure System GAMESS: User's Guide (North Dakota State University, Fargo and Iowa State University, Ames).
26. K.B. Wiberg and F.H. Walker. J. Am. Chem. Soc. 104, 5239 (1982).
27. K.B. Wiberg. Chem. Rev. 89, 975 (1989).
28. J.E. Jackson and L.C. Allen. J. Am. Chem. Soc. 106, 591 (1984).
29. K.A. Nguyen, M.T. Carrol, and M.S. Gordon. J. Am. Chem. Soc. 113, 7924 (1991).
30. D. Feller and E.R. Davidson. J. Am. Chem. Soc. 109, 4133 (1987).
31. P. Chackrabarti, P. Seiler, J.D. Dunitz, A.-D. Slutter, and G. Szeimies. J. Am. Chem. Soc. 103, 7378 (1981).
32. K.B. Wiberg, R.F.W. Bader, and C.D.H. Lau. J. Am. Chem. Soc. 109, 985 (1987); 109, 1001 (1987).
33. K.B. Wiberg, R.F.W. Bader, and C.D.H. Lau. J. Am. Chem. Soc. 109, 985 (1987); 109, 1001 (1987).
34. R.F.W. Bader. Chem. Rev. 91, 893 (1991).
35. R.F.W. Bader. Atoms in molecules: a quantum theory. Clarendon Press, Oxford, U.K. 1990.