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Abstract:

Ab initio and semiempirical definitions of atomic valence, anisotropy, and degree of bonding between pairs of atoms have previously been applied to LCAO-MO RHF, UHF or GVB wavefunctions. It is shown that the same definitions can be applied to a CI wavefunction. Numerical examples are given as well as a comparison of the result of "opening shells" by means of CI or GVB. © 1986.

Registro:

Documento: Artículo
Título:On the theory of valence and bonding: A further generalization
Autor:Medrano, J.A.; Reale, H.F.; Bochicchio, R.C.
Filiación:Department of Physics, University of Buenos Aires, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Año:1986
Volumen:135
Número:C
Página de inicio:117
Página de fin:125
DOI: http://dx.doi.org/10.1016/0166-1280(86)80051-3
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v135_nC_p117_Medrano

Referencias:

  • Natiello, Medrano, (1984) Chem. Phys. Lett., 105, p. 180
  • Natiello, Reale, Medrano, A generalized formalism of the quantum theory of valence and bonding (1985) Journal of Computational Chemistry, 6, p. 108. , and references therein
  • Halgren, Lipscomb, Approximations to Self-Consistent Field Molecular Wavefunctions (1972) Proceedings of the National Academy of Sciences, 69, p. 652
  • Halgren, Lipscomb, Self-consistent-field wavefunctions for complex molecules. The approximation of partial retention of diatomic differential overlap (1973) The Journal of Chemical Physics, 58, p. 1569
  • Hehre, Stewart, Pople, (1969) J. Chem. Phys., 51, p. 2657
  • Bobrowicz, Goddard, III, (1977) Modern Theoretical Chemistry, 3. , H.F. Schaefer, Ch.4
  • Medrano, Reale, A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state (1985) Journal of Molecular Structure: THEOCHEM, 121, p. 259
  • Forster, Boys, Canonical Configurational Interaction Procedure (1960) Reviews of Modern Physics, 32, p. 300
  • Kleier, Halgren, Hall, Lipscomb, (1974) J. Chem. Phys., 61, p. 3905

Citas:

---------- APA ----------
Medrano, J.A., Reale, H.F. & Bochicchio, R.C. (1986) . On the theory of valence and bonding: A further generalization. Journal of Molecular Structure: THEOCHEM, 135(C), 117-125.
http://dx.doi.org/10.1016/0166-1280(86)80051-3
---------- CHICAGO ----------
Medrano, J.A., Reale, H.F., Bochicchio, R.C. "On the theory of valence and bonding: A further generalization" . Journal of Molecular Structure: THEOCHEM 135, no. C (1986) : 117-125.
http://dx.doi.org/10.1016/0166-1280(86)80051-3
---------- MLA ----------
Medrano, J.A., Reale, H.F., Bochicchio, R.C. "On the theory of valence and bonding: A further generalization" . Journal of Molecular Structure: THEOCHEM, vol. 135, no. C, 1986, pp. 117-125.
http://dx.doi.org/10.1016/0166-1280(86)80051-3
---------- VANCOUVER ----------
Medrano, J.A., Reale, H.F., Bochicchio, R.C. On the theory of valence and bonding: A further generalization. J. Mol. Struct. THEOCHEM. 1986;135(C):117-125.
http://dx.doi.org/10.1016/0166-1280(86)80051-3