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Abstract:

The number of particles or composite particles (q-ons) and their relation to the occupation number averages for extended systems (molecules and solids) are obtained statistically. Formulae are elucidated for the case of a closed-shell SCF wavefunction and for general multiconfigurational (MC-SCF) wavefunctions. The difference between the causal number of q-ons (N q) and the statistically evaluated one (Nq)are discussed in terms of the above-mentioned wavefunctions and a physical interpretation is given. The connection between this number and the lack of statistical information is shown explicitly. All derivations are made using the statistical density operator. Numerical examples are given for selected molecular systems within the CI wavefunction approach, which allows a measure for the charge promotion between vacant states in the MC-SCF model to be suggested. © 1989.

Registro:

Documento: Artículo
Título:On the electronic distribution for extended systems: the particle numbers as a statistical magnitude
Autor:Bochicchio, R.C.; Medrano, J.A.
Filiación:Department of Physics, Buenos Aires University, C. Universitaria, Pab. 1, 1428 Buenos AiresArgentina
Año:1989
Volumen:201
Número:C
Página de inicio:177
Página de fin:186
DOI: http://dx.doi.org/10.1016/0166-1280(89)87073-3
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_v201_nC_p177_Bochicchio

Referencias:

  • Armstrong, Perkins, Stewart, Bond indices and valency (1973) Journal of the Chemical Society, Dalton Transactions, p. 838
  • Medrano, Reale, Bochicchio, (1986) J. Mol Struct. (Theochem), 135, p. 117
  • Coleman, (1963) Rev. Mod. Phys., 35, p. 668
  • Coleman, Reduced density operators and theN-particle problem (1978) International Journal of Quantum Chemistry, 13, p. 67
  • Medrano, Bochicchio, (1988) J. Mol. Struct. (Theochem), 169, p. 33
  • (a) R.C. Bochicchio and J.A. Medrano, J. Mol. Struct. (Theochem), to be submitted; (b) Actas Conferencia Latinoamericana de Colisiones Atomicas, C.R. Garibotti, J.E. Miraglia and V.H. Ponce (Eds), Bariloche, Argentina, 1986; Löwdin, On the axioms of quantum theory formulated as a trace algebra (1982) International Journal of Quantum Chemistry, 21, p. 275
  • von Newmann, (1932) Mathematical Foundations of Quantum Mechanics, , Springer, Berling
  • Bochicchio, (1988) Ph.D. Thesis, , Buenos Aires University
  • Davidson, (1976) Reduced Density Matrices in Quantum Chemistry, , Academic Press, London
  • 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
  • Gentile, itOsservazioni sopra le statistiche intermedie (1940) Il Nuovo Cimento, 17, p. 493
  • Coleman, (1965) J. Math. Phys., 6, p. 1425
  • Jug, (1978) J. Am. Chem. Soc., 100, p. 6581
  • (a) R.C. Bochicchio and J.A. Medrano, J. Mol. Struct. (Theochem), to be submitted; (a) R. Bochicchio, H. Reale and J. Medrano, Phys. Rev. B, submitted for publication; (b) H. Reale, R. Bochicchio and J. Medrano, Gordon Research Conference in Computational Quantum Chemistry, 1988; Halgren, Lipscomb, Approximations to Self-Consistent Field Molecular Wavefunctions (1972) Proceedings of the National Academy of Sciences, 69, p. 652

Citas:

---------- APA ----------
Bochicchio, R.C. & Medrano, J.A. (1989) . On the electronic distribution for extended systems: the particle numbers as a statistical magnitude. Journal of Molecular Structure: THEOCHEM, 201(C), 177-186.
http://dx.doi.org/10.1016/0166-1280(89)87073-3
---------- CHICAGO ----------
Bochicchio, R.C., Medrano, J.A. "On the electronic distribution for extended systems: the particle numbers as a statistical magnitude" . Journal of Molecular Structure: THEOCHEM 201, no. C (1989) : 177-186.
http://dx.doi.org/10.1016/0166-1280(89)87073-3
---------- MLA ----------
Bochicchio, R.C., Medrano, J.A. "On the electronic distribution for extended systems: the particle numbers as a statistical magnitude" . Journal of Molecular Structure: THEOCHEM, vol. 201, no. C, 1989, pp. 177-186.
http://dx.doi.org/10.1016/0166-1280(89)87073-3
---------- VANCOUVER ----------
Bochicchio, R.C., Medrano, J.A. On the electronic distribution for extended systems: the particle numbers as a statistical magnitude. J. Mol. Struct. THEOCHEM. 1989;201(C):177-186.
http://dx.doi.org/10.1016/0166-1280(89)87073-3