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Abstract:

In this work we use once again the first-order reduced density operator formalism to derive the statistical population analysis for rohf wavefunctions, along the same lines as we have done before for other types of wavefunctions. In this way we find a partition of the electron density and a partition of the uncoupled spin density. The formalism is completely general and an be applied to any molecular wavefunction, whether ab initio in any level of accuracy, or semi-empirical. Numerical examples are given for systems described by an rohf wavefunction obtained at the semi-empirical ami level. The comparison with UHF results is also reported. © 1993 IOP Publishing Ltd.

Registro:

Documento: Artículo
Título:The rohf extension of the statistical population analysis of electron and spin densities
Autor:Medrano, J.A.; Bochicchio, R.C.; Das, S.G.
Filiación:Adtech Systems Research Corp, Dayton, OH, United States
Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina
Systran Corporation, Dayton, OH, United States
Palabras clave:Ab initio; Density operators; First-order; Numerical example; Population analysis; Semi-empirical; Spin densities; Physics; Population statistics
Año:1993
Volumen:26
Número:5
Página de inicio:827
Página de fin:833
DOI: http://dx.doi.org/10.1088/0953-4075/26/5/007
Título revista:Journal of Physics B: Atomic, Molecular and Optical Physics
Título revista abreviado:J Phys B At Mol Opt Phys
ISSN:09534075
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09534075_v26_n5_p827_Medrano

Referencias:

  • Armstrong, D.R., Perkins, P.G., Stewart, J., (1973) J. Chem. Soc. Dalton, p. 838
  • Bochicchio, R.C., Reale, H.F., Medrano, J.A., (1989) Phys. Rev. B, 40, p. 7186
  • Halgren, T.A., Lipscomb, W.N., (1972) Proa.Natl. Acad. Sci, 69, p. 652. , USA
  • Lowdin, P.O., (1955) Reti.Mod. Phys, 97, p. 1474
  • Medrano, J.A., Bochicchio, R.C., (1989) J. Mol. Struct, 200, p. 463. , (Theochem)
  • Medrano, J., Reale, A.H., Bochicchio, R.C., (1986) J. Mol. Struct, 135, p. 117. , (Theochem)
  • Natiello, M.A., Medrano, J.A., (1984) Chem. Phys. Lett, 105, p. 180
  • Natiello, M., Reale, A.H., Medrano, J.A., (1985) J. Comput. Chem, 6, p. 108
  • Reale, H.F., Bochicchio, R.C., (1991) J. Phys. B: At. Mol Opt. Phys, 24, p. 2937

Citas:

---------- APA ----------
Medrano, J.A., Bochicchio, R.C. & Das, S.G. (1993) . The rohf extension of the statistical population analysis of electron and spin densities. Journal of Physics B: Atomic, Molecular and Optical Physics, 26(5), 827-833.
http://dx.doi.org/10.1088/0953-4075/26/5/007
---------- CHICAGO ----------
Medrano, J.A., Bochicchio, R.C., Das, S.G. "The rohf extension of the statistical population analysis of electron and spin densities" . Journal of Physics B: Atomic, Molecular and Optical Physics 26, no. 5 (1993) : 827-833.
http://dx.doi.org/10.1088/0953-4075/26/5/007
---------- MLA ----------
Medrano, J.A., Bochicchio, R.C., Das, S.G. "The rohf extension of the statistical population analysis of electron and spin densities" . Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 26, no. 5, 1993, pp. 827-833.
http://dx.doi.org/10.1088/0953-4075/26/5/007
---------- VANCOUVER ----------
Medrano, J.A., Bochicchio, R.C., Das, S.G. The rohf extension of the statistical population analysis of electron and spin densities. J Phys B At Mol Opt Phys. 1993;26(5):827-833.
http://dx.doi.org/10.1088/0953-4075/26/5/007