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Abstract:

The statistical nature of the chemical bond has been described and applied to the SCF closed shell model for molecules. Here we revise this theory for the MC-SCF/CI model for molecular systems and develop the corresponding expressions for atomic and bonding populations within that model. We derive the first-order population analysis and show how it reduces to the closed shell one when the wavefunction is described by only one closed shell Slater determinant. The corrections are emphasized and the differences are pointed out both theoretically and by means of numerical results. © 1991.

Registro:

Documento: Artículo
Título:Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model
Autor:Bochicchio, R.C.
Filiación:Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Año:1991
Volumen:228
Número:C
Página de inicio:227
Página de fin:235
DOI: http://dx.doi.org/10.1016/0166-1280(91)90059-S
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_v228_nC_p227_Bochicchio

Referencias:

  • Bochicchio, (1991) J. Mol. Struct. (Theochem), 228, p. 209
  • Bochicchio, Reale, Medrano, (1989) Phys. Rev., Ser. B, 40, p. 7186
  • Schaefer, (1977) Methods of Electronic Structure Theory, 3. , Plenum, New York, Chaps. 3 and 6
  • Bochicchio, Medrano, (1989) Ann. Assoc. Quim. Arg., 77, p. 499
  • Davidson, (1976) Density Matrices in Quantum Chemistry, , Academic Press, New York
  • Bochicchio, Medrano, (1989) J. Mol. Struct. (Theochem), 201, p. 177
  • Medrano, Reale, Bochicchio, (1986) J. Mol. Struct. (Theochem), 135, p. 117
  • Jug, (1978) J. Am. Chem. Soc., 100, p. 6581
  • Wiberg, (1968) Tetrahedron, 24, p. 1083
  • Armstrong, Perkins, Stewart, Bond indices and valency (1973) Journal of the Chemical Society, Dalton Transactions, p. 838
  • Natiello, Reale, Medrano, A generalized formalism of the quantum theory of valence and bonding (1985) Journal of Computational Chemistry, 6, p. 108
  • 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
  • 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

Citas:

---------- APA ----------
(1991) . Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model. Journal of Molecular Structure: THEOCHEM, 228(C), 227-235.
http://dx.doi.org/10.1016/0166-1280(91)90059-S
---------- CHICAGO ----------
Bochicchio, R.C. "Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model" . Journal of Molecular Structure: THEOCHEM 228, no. C (1991) : 227-235.
http://dx.doi.org/10.1016/0166-1280(91)90059-S
---------- MLA ----------
Bochicchio, R.C. "Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model" . Journal of Molecular Structure: THEOCHEM, vol. 228, no. C, 1991, pp. 227-235.
http://dx.doi.org/10.1016/0166-1280(91)90059-S
---------- VANCOUVER ----------
Bochicchio, R.C. Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model. J. Mol. Struct. THEOCHEM. 1991;228(C):227-235.
http://dx.doi.org/10.1016/0166-1280(91)90059-S