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Abstract:

General definitions of the empirical notions of classical chemistry, such as valence and degree of bonding, have been given before. These definitions use the density matrix of the system and can be applied to any type of SCF-LCAO-MO wavefunction, whether ab initio or semiempirical. However, we find in this paper that the discussion that has been provided before for the open-shell unrestricted Hartree-Fock (UHF) case [M.A. Natiello, H.F. Reale and J.A. Medrano, J. Comput. Chem., 6 (1985) 108] is incomplete and faulty. We now give the correct derivation for this important case. We show how this statistical population analysis (SPA) relates to the problem of calculating mean occupation numbers of molecular orbitals, and we also give definitions for other magnitudes related to the charge associated with different regions within the molecule. Finally we report the result of application to some selected molecules. © 1989.

Registro:

Documento: Artículo
Título:The UHF extension of the quantum theory of valence and bonding
Autor:Medrano, J.A.; Bochicchio, R.C.
Filiación:Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon I, 1428 Buenos AiresArgentina
Año:1989
Volumen:200
Número:C
Página de inicio:463
Página de fin:470
DOI: http://dx.doi.org/10.1016/0166-1280(89)85071-7
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_v200_nC_p463_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
  • Medrano, Reale, Bochicchio, (1986) J.Mol. Struct. (Theochem), 135, p. 117
  • Mayer, (1983) Chem. Phys. Lett., 97, p. 170
  • Mayer, Towards a ?Chemical? Hamiltonian (1983) International Journal of Quantum Chemistry, 23, p. 341
  • Baker, (1985) Theor. Chem. Acta, 68, p. 221
  • R.C. Bochicchio, to be published; Davidson, (1976) Reduced Density Matrices in Quantum Chemistry, , Academic Press, New York
  • Löwdin, Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction (1955) Physical Review, 97, p. 1474
  • Löwdin, On the axioms of quantum theory formulated as a trace algebra (1982) International Journal of Quantum Chemistry, 21, p. 275
  • Armstrong, Perkins, Stewart, Bond indices and valency (1973) Journal of the Chemical Society, Dalton Transactions, p. 838

Citas:

---------- APA ----------
Medrano, J.A. & Bochicchio, R.C. (1989) . The UHF extension of the quantum theory of valence and bonding. Journal of Molecular Structure: THEOCHEM, 200(C), 463-470.
http://dx.doi.org/10.1016/0166-1280(89)85071-7
---------- CHICAGO ----------
Medrano, J.A., Bochicchio, R.C. "The UHF extension of the quantum theory of valence and bonding" . Journal of Molecular Structure: THEOCHEM 200, no. C (1989) : 463-470.
http://dx.doi.org/10.1016/0166-1280(89)85071-7
---------- MLA ----------
Medrano, J.A., Bochicchio, R.C. "The UHF extension of the quantum theory of valence and bonding" . Journal of Molecular Structure: THEOCHEM, vol. 200, no. C, 1989, pp. 463-470.
http://dx.doi.org/10.1016/0166-1280(89)85071-7
---------- VANCOUVER ----------
Medrano, J.A., Bochicchio, R.C. The UHF extension of the quantum theory of valence and bonding. J. Mol. Struct. THEOCHEM. 1989;200(C):463-470.
http://dx.doi.org/10.1016/0166-1280(89)85071-7