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Abstract:

The formalism of the average or mean number of particles in a many-body system is applied to the "hole" distribution of many-electron molecular systems. In this way we rigorously derive expressions for the atomic valence and free valence magnitudes. It is shown that spin densities and free valence are directly related to each other in the case of maximum information state functions like ROHF (restricted open-shell Hartree-Fock) and UHF (unrestricted Hartree-Fock). For the case of correlated Cl-like expansions free valence is interpreted as a measure of the non-uniform character of the spin distribution even in the case of systems with zero total spin number. Ab initio calculations of some selected molecules are presented and discussed. © 1998 Elsevier Science B.V.

Registro:

Documento: Artículo
Título:On spin density and hole distribution relations: Valence and free valence
Autor:Bochicchio, R.C.
Filiación:Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina
Palabras clave:Free valence; Hole distribution; Reduced density matrix; Spin density; Valence
Año:1998
Volumen:429
Número:1-3
Página de inicio:229
Página de fin:236
DOI: http://dx.doi.org/10.1016/S0166-1280(97)00357-6
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_v429_n1-3_p229_Bochicchio

Referencias:

  • Kuznetsov, V.I., (1980) Theory of Valency in Progress, , Mir, Moscow, and references cited therein
  • Sannigrahi, A.B., (1992) Adv. Quantum Chem., 23, p. 301
  • Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , Academic, New York, and references cited therein
  • Bochicchio, R.C., (1991) J. Mol. Struct. (Theochem), 228, p. 209
  • Ponec, R., Bochicchio, R.C., (1995) Int. J. Quantum Chem., 54, p. 99
  • Bochicchio, R.C., Ponec, R., Ulhic, F., submitted; Medrano, J.A., Bochicchio, R.C., (1989) J. Mol. Struct. (Theochem), 200, p. 463
  • Medrano, J.A., Bochicchio, R.C., Das, S.G., (1993) J. Phys B: At. Mol. Opt. Phys., 26, p. 827
  • Bochicchio, R.C., Reale, H.F., (1990) J. Mol. Struct. (Theochem), 210, p. 93
  • Reale, H.F., Bochicchio, R.C., (1991) J. Phys. B: At. Mol. Opt. Phys., 24, p. 2937
  • Bochicchio, R.C., Reale, H.F., Medrano, J.A., (1989) Phys. Rev. B, 40, p. 7186
  • Bochicchio, R.C., Reale, H.F., (1993) J. Phys. B: At. Mol. Opt. Phys., 26, p. 4871
  • Valdemoro, C., (1992) Phys. Rev. A, 45, p. 4462
  • Valdemoro, C., (1996) Int. J. Quantum Chem., 60, p. 131
  • Bochicchio, R.C., to be published; Löwdin, P.O., (1982) Int. J. Quantum Chem., 21, p. 275
  • Coleman, A.J., (1963) Rev. Mod. Phys., 35, p. 668
  • Coleman, A.J., (1989) J. Low Temp. Phys., 74, p. 1
  • Coleman, A.J., Yukalova, E.P., Yukalov, V.I., (1995) Int. J. Quantum Chem., 54, p. 211
  • Lain, L., Torre, A., Valdemoro, C., (1988) Phys. Rev. A, 37, p. 2868
  • Lain, L., Torre, A., Karwoski, J., Valdemoro, C., (1988) Phys. Rev. A, 38, p. 2721
  • Valdemoro, C., Torre, A., Lain, L., (1992) Computational Chemistry: Structure, Interactions and Reactivity, Studies in Physical and Theoretical Chemistry, 77. , S. Fraga (Ed.), Elsevier
  • Armstrong, D.R., Perkins, P.G., Stewart, J.J.P., (1973) J. Chem. Soc., Dalton Trans., p. 838
  • Natiello, M.A., Medrano, J.A., (1984) Chem. Phys. Lett., 105, p. 180
  • Natiello, M.A., Reale, H.F., Medrano, J.A., (1985) J. Comput. Chem., 6, p. 108
  • Bobrowicz, F.W., Goddard W.A. III, (1976) Modern Theoretical Chemistry: Electronic Structure Theory, , H. Schaeffer (Ed.). Plenum, New York, and references cited therein
  • Bochicchio, R.C., Medrano, J.A., (1989) Anal. Asoc. Quim Arg., 77, p. 499
  • (1989) J. Mol. Struct. (Theochem), 201, p. 177
  • Medrano, J.A., Bochicchio, R.C., (1988) J. Mol. Struct. (Theochem), 169, p. 33
  • Margenau, H., Kestner, N.R., (1971) The Theory of Intermolecular Forces, , Pergamon, New York
  • Schmidt, M.W., Boatz, J.A., (1987) QCPE Bulletin, 7, p. 115
  • Jug, K., (1989) Molecules in Physics, Chemistry and Biology, 3. , J. Marauani (Ed.). Kluwer

Citas:

---------- APA ----------
(1998) . On spin density and hole distribution relations: Valence and free valence. Journal of Molecular Structure: THEOCHEM, 429(1-3), 229-236.
http://dx.doi.org/10.1016/S0166-1280(97)00357-6
---------- CHICAGO ----------
Bochicchio, R.C. "On spin density and hole distribution relations: Valence and free valence" . Journal of Molecular Structure: THEOCHEM 429, no. 1-3 (1998) : 229-236.
http://dx.doi.org/10.1016/S0166-1280(97)00357-6
---------- MLA ----------
Bochicchio, R.C. "On spin density and hole distribution relations: Valence and free valence" . Journal of Molecular Structure: THEOCHEM, vol. 429, no. 1-3, 1998, pp. 229-236.
http://dx.doi.org/10.1016/S0166-1280(97)00357-6
---------- VANCOUVER ----------
Bochicchio, R.C. On spin density and hole distribution relations: Valence and free valence. J. Mol. Struct. THEOCHEM. 1998;429(1-3):229-236.
http://dx.doi.org/10.1016/S0166-1280(97)00357-6