On spin density and hole distribution relations: Valence and free valence
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...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
Elsevier
1998
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
| Aporte de: | Registro referencial: Solicitar el recurso aquí |
| LEADER | 06140caa a22007577a 4500 | ||
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| 001 | PAPER-19846 | ||
| 003 | AR-BaUEN | ||
| 005 | 20241016085357.0 | ||
| 008 | 190411s1998 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0001576730 | |
| 030 | |a THEOD | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Bochicchio, Roberto Carlos | |
| 245 | 1 | 3 | |a On spin density and hole distribution relations: Valence and free valence |
| 260 | |b Elsevier |c 1998 | ||
| 270 | 1 | 0 | |m Bochicchio, R.C.; Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina |
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| 504 | |a Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , Academic, New York, and references cited therein | ||
| 504 | |a Bochicchio, R.C., (1991) J. Mol. Struct. (Theochem), 228, p. 209 | ||
| 504 | |a Ponec, R., Bochicchio, R.C., (1995) Int. J. Quantum Chem., 54, p. 99 | ||
| 504 | |a Bochicchio, R.C., Ponec, R., Ulhic, F., submitted; Medrano, J.A., Bochicchio, R.C., (1989) J. Mol. Struct. (Theochem), 200, p. 463 | ||
| 504 | |a Medrano, J.A., Bochicchio, R.C., Das, S.G., (1993) J. Phys B: At. Mol. Opt. Phys., 26, p. 827 | ||
| 504 | |a Bochicchio, R.C., Reale, H.F., (1990) J. Mol. Struct. (Theochem), 210, p. 93 | ||
| 504 | |a Reale, H.F., Bochicchio, R.C., (1991) J. Phys. B: At. Mol. Opt. Phys., 24, p. 2937 | ||
| 504 | |a Bochicchio, R.C., Reale, H.F., Medrano, J.A., (1989) Phys. Rev. B, 40, p. 7186 | ||
| 504 | |a Bochicchio, R.C., Reale, H.F., (1993) J. Phys. B: At. Mol. Opt. Phys., 26, p. 4871 | ||
| 504 | |a Valdemoro, C., (1992) Phys. Rev. A, 45, p. 4462 | ||
| 504 | |a Valdemoro, C., (1996) Int. J. Quantum Chem., 60, p. 131 | ||
| 504 | |a Bochicchio, R.C., to be published; Löwdin, P.O., (1982) Int. J. Quantum Chem., 21, p. 275 | ||
| 504 | |a Coleman, A.J., (1963) Rev. Mod. Phys., 35, p. 668 | ||
| 504 | |a Coleman, A.J., (1989) J. Low Temp. Phys., 74, p. 1 | ||
| 504 | |a Coleman, A.J., Yukalova, E.P., Yukalov, V.I., (1995) Int. J. Quantum Chem., 54, p. 211 | ||
| 504 | |a Lain, L., Torre, A., Valdemoro, C., (1988) Phys. Rev. A, 37, p. 2868 | ||
| 504 | |a Lain, L., Torre, A., Karwoski, J., Valdemoro, C., (1988) Phys. Rev. A, 38, p. 2721 | ||
| 504 | |a Valdemoro, C., Torre, A., Lain, L., (1992) Computational Chemistry: Structure, Interactions and Reactivity, Studies in Physical and Theoretical Chemistry, 77. , S. Fraga (Ed.), Elsevier | ||
| 504 | |a Armstrong, D.R., Perkins, P.G., Stewart, J.J.P., (1973) J. Chem. Soc., Dalton Trans., p. 838 | ||
| 504 | |a Natiello, M.A., Medrano, J.A., (1984) Chem. Phys. Lett., 105, p. 180 | ||
| 504 | |a Natiello, M.A., Reale, H.F., Medrano, J.A., (1985) J. Comput. Chem., 6, p. 108 | ||
| 504 | |a Bobrowicz, F.W., Goddard W.A. III, (1976) Modern Theoretical Chemistry: Electronic Structure Theory, , H. Schaeffer (Ed.). Plenum, New York, and references cited therein | ||
| 504 | |a Bochicchio, R.C., Medrano, J.A., (1989) Anal. Asoc. Quim Arg., 77, p. 499 | ||
| 504 | |a (1989) J. Mol. Struct. (Theochem), 201, p. 177 | ||
| 504 | |a Medrano, J.A., Bochicchio, R.C., (1988) J. Mol. Struct. (Theochem), 169, p. 33 | ||
| 504 | |a Margenau, H., Kestner, N.R., (1971) The Theory of Intermolecular Forces, , Pergamon, New York | ||
| 504 | |a Schmidt, M.W., Boatz, J.A., (1987) QCPE Bulletin, 7, p. 115 | ||
| 504 | |a Jug, K., (1989) Molecules in Physics, Chemistry and Biology, 3. , J. Marauani (Ed.). Kluwer | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: Facultad de Ciencias Físicas y Matemáticas | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: Universidad de Buenos Aires | ||
| 536 | |a Detalles de la financiación: R.C.B. wishes to expressh is gratitudet o CONICET (Republica Argentina) and the Departmento f Physics, Facultad de Ciencias Exactas y Naturales (Universi-dad de Buenos Aires), for financial support. | ||
| 593 | |a Departamento de Física, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a FREE VALENCE |
| 690 | 1 | 0 | |a HOLE DISTRIBUTION |
| 690 | 1 | 0 | |a REDUCED DENSITY MATRIX |
| 690 | 1 | 0 | |a SPIN DENSITY |
| 690 | 1 | 0 | |a VALENCE |
| 773 | 0 | |d Elsevier, 1998 |g v. 429 |h pp. 229-236 |k n. 1-3 |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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