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Abstract:

Some new properties of the reduced density operator that are of interest in the context of, among other applications, possible population analyses of many-electron wavefunctions are derived. In addition, Löwdin's "dispersion-free" property of such operators is generalized. Furthermore, expressions are found for the internal electronic entropy associated with the charge cloud. The results are discussed mainly in terms of the electronic molecular wavefunctions. © 1988.

Registro:

Documento: Artículo
Título:Some new properties of the reduced density operator and derivation of molecular electronic entropy
Autor:Medrano, J.A.; Bochicchio, R.C.
Filiación:Department of Physics, Universidad de Buenos Aires Ciudad Universitaria, Pab. 1, 1428 Buenos Aires, Argentina
Año:1988
Volumen:169
Número:C
Página de inicio:33
Página de fin:40
DOI: http://dx.doi.org/10.1016/0166-1280(88)80247-1
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_v169_nC_p33_Medrano

Referencias:

  • Davidson, (1976) Reduced Density Matrices in Quantum Chemistry, , Academic Press, New York
  • Ruedenberg, (1962) Rev. Mod. Phys., 34, p. 326
  • R.C. Bochicchio and J.A. Medrano, submitted for publication; von Neumann, (1932) Mathematical Foundations of Quantum Mechanics, , Springer, Berlin
  • Coleman, (1963) Rev. Mod. Phys., 35, p. 668
  • Löwdin, On the axioms of quantum theory formulated as a trace algebra (1982) International Journal of Quantum Chemistry, 21, p. 275
  • Wehrl, (1978) Rev. Mod. Phys., 50, p. 221
  • Schaefer, III, (1977) Methods of Electronic Structure Theory, 3. , Plenum Press, New York, Chaps. 4 and 6
  • 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
  • Medrano, Reale, Bochicchio, (1986) J. Mol. Struct. (Theochem), 135, p. 117
  • Halgren, Lipscomb, (1977) Chem. Phys. Lett., 49, p. 225

Citas:

---------- APA ----------
Medrano, J.A. & Bochicchio, R.C. (1988) . Some new properties of the reduced density operator and derivation of molecular electronic entropy. Journal of Molecular Structure: THEOCHEM, 169(C), 33-40.
http://dx.doi.org/10.1016/0166-1280(88)80247-1
---------- CHICAGO ----------
Medrano, J.A., Bochicchio, R.C. "Some new properties of the reduced density operator and derivation of molecular electronic entropy" . Journal of Molecular Structure: THEOCHEM 169, no. C (1988) : 33-40.
http://dx.doi.org/10.1016/0166-1280(88)80247-1
---------- MLA ----------
Medrano, J.A., Bochicchio, R.C. "Some new properties of the reduced density operator and derivation of molecular electronic entropy" . Journal of Molecular Structure: THEOCHEM, vol. 169, no. C, 1988, pp. 33-40.
http://dx.doi.org/10.1016/0166-1280(88)80247-1
---------- VANCOUVER ----------
Medrano, J.A., Bochicchio, R.C. Some new properties of the reduced density operator and derivation of molecular electronic entropy. J. Mol. Struct. THEOCHEM. 1988;169(C):33-40.
http://dx.doi.org/10.1016/0166-1280(88)80247-1