Artículo
Reale, H.F.; Bochicchio, R.C. "Statistical population analysis of spin distributions for molecular systems" (1990) Journal of Molecular Structure: THEOCHEM. 210(C):93-98
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Abstract:
Theoretical expressions for spin populations are presented. The expressions were derived from the statistical concept of the number of particles for an extended system (molecule or crystal). Numerical results are shown over a set of selected molecular systems and some theoretical conclusions are discussed. © 1990.
Registro:
| Documento: | Artículo |
| Título: | Statistical population analysis of spin distributions for molecular systems |
| Autor: | Reale, H.F.; Bochicchio, R.C. |
| Filiación: | Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I, 1428, Argentina |
| Año: | 1990 |
| Volumen: | 210 |
| Número: | C |
| Página de inicio: | 93 |
| Página de fin: | 98 |
| DOI: | http://dx.doi.org/10.1016/0166-1280(90)80029-N |
| 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_v210_nC_p93_Reale |
Referencias:
- Bochicchio, Medrano, (1989) J. Mol. Struct. (Theochem), 201, p. 177
- 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
- Bochicchio, Reale, Medrano, On the theory of valence and bonding: A further generalization (1986) Journal of Molecular Structure: THEOCHEM, 135, p. 117
- (d) R.C. Bochicchio, J. Mol. Struct. (Theochem), in press; (d) R.C. Bochicchio, J. Mol. Struct. (Theochem), in press; Bochicchio, Reale, Medrano, (1989) Phys. Rev., Ser. B, 40, p. 7186
- Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4907
- Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 7822
- Halgren, Lipscomb, Approximations to Self-Consistent Field Molecular Wavefunctions (1972) Proceedings of the National Academy of Sciences, 69, p. 652
- 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
- R.C. Bochicchio, J. Mol. Struct. (Theochem), in press; Coleman, (1963) Rev. Mod. Phys., 35, p. 668
- Lödwin, 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
- McWeeny, Suscliffe, (1976) Methods of Molecular Quantum Mechanics, , Academic Press, New York
- Davidson, (1976) Reduced Density Matrices in Quantum Chemistry, , Academic Press, New York
- Becker, Density Matrices and Density Functionals (1985) Proceedings of the A. John Coleman Symposium, , R. Erdahl, V.H. Smitht Jr., Reidel, Dordrecht
Citas:
---------- APA ----------
Reale, H.F. & Bochicchio, R.C. (1990) . Statistical population analysis of spin distributions for molecular systems. Journal of Molecular Structure: THEOCHEM, 210(C), 93-98.http://dx.doi.org/10.1016/0166-1280(90)80029-N
---------- CHICAGO ----------
Reale, H.F., Bochicchio, R.C. "Statistical population analysis of spin distributions for molecular systems" . Journal of Molecular Structure: THEOCHEM 210, no. C (1990) : 93-98.http://dx.doi.org/10.1016/0166-1280(90)80029-N
---------- MLA ----------
Reale, H.F., Bochicchio, R.C. "Statistical population analysis of spin distributions for molecular systems" . Journal of Molecular Structure: THEOCHEM, vol. 210, no. C, 1990, pp. 93-98.http://dx.doi.org/10.1016/0166-1280(90)80029-N
---------- VANCOUVER ----------
Reale, H.F., Bochicchio, R.C. Statistical population analysis of spin distributions for molecular systems. J. Mol. Struct. THEOCHEM. 1990;210(C):93-98.http://dx.doi.org/10.1016/0166-1280(90)80029-N
