Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model
The statistical nature of the chemical bond has been described and applied to the SCF closed shell model for molecules. Here we revise this theory for the MC-SCF/CI model for molecular systems and develop the corresponding expressions for atomic and bonding populations within that model. We derive t...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
| Publicado: |
1991
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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 |
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| 003 | AR-BaUEN | ||
| 005 | 20241016100236.0 | ||
| 008 | 190411s1991 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0037950699 | |
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| 100 | 1 | |a Bochicchio, Roberto Carlos | |
| 245 | 1 | 0 | |a Quantum statistical nature of the chemical bond. Part II. MC-SCF/CI model |
| 260 | |c 1991 | ||
| 270 | 1 | 0 | |m Bochicchio, R.C.; Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina |
| 504 | |a Bochicchio, (1991) J. Mol. Struct. (Theochem), 228, p. 209 | ||
| 504 | |a Bochicchio, Reale, Medrano, (1989) Phys. Rev., Ser. B, 40, p. 7186 | ||
| 504 | |a Schaefer, (1977) Methods of Electronic Structure Theory, 3. , Plenum, New York, Chaps. 3 and 6 | ||
| 504 | |a Bochicchio, Medrano, (1989) Ann. Assoc. Quim. Arg., 77, p. 499 | ||
| 504 | |a Davidson, (1976) Density Matrices in Quantum Chemistry, , Academic Press, New York | ||
| 504 | |a Bochicchio, Medrano, (1989) J. Mol. Struct. (Theochem), 201, p. 177 | ||
| 504 | |a Medrano, Reale, Bochicchio, (1986) J. Mol. Struct. (Theochem), 135, p. 117 | ||
| 504 | |a Jug, (1978) J. Am. Chem. Soc., 100, p. 6581 | ||
| 504 | |a Wiberg, (1968) Tetrahedron, 24, p. 1083 | ||
| 504 | |a Armstrong, Perkins, Stewart, Bond indices and valency (1973) Journal of the Chemical Society, Dalton Transactions, p. 838 | ||
| 504 | |a Natiello, Reale, Medrano, A generalized formalism of the quantum theory of valence and bonding (1985) Journal of Computational Chemistry, 6, p. 108 | ||
| 504 | |a Halgren, Lipscomb, Approximations to Self-Consistent Field Molecular Wavefunctions (1972) Proceedings of the National Academy of Sciences, 69, p. 652 | ||
| 504 | |a 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 | ||
| 504 | |a Hehre, Stewart, Pople, (1969) J. Chem. Phys., 51, p. 2657 | ||
| 504 | |a Medrano, Reale, A PRDDO-GVB theoretical SCF-MO study of the torsion of ethylene in its ground state (1985) Journal of Molecular Structure: THEOCHEM, 121, p. 259 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The statistical nature of the chemical bond has been described and applied to the SCF closed shell model for molecules. Here we revise this theory for the MC-SCF/CI model for molecular systems and develop the corresponding expressions for atomic and bonding populations within that model. We derive the first-order population analysis and show how it reduces to the closed shell one when the wavefunction is described by only one closed shell Slater determinant. The corrections are emphasized and the differences are pointed out both theoretically and by means of numerical results. © 1991. |l eng | |
| 593 | |a Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina | ||
| 773 | 0 | |d 1991 |g v. 228 |h pp. 227-235 |k n. C |p J. Mol. Struct. THEOCHEM |x 01661280 |w (AR-BaUEN)CENRE-1043 |t Journal of Molecular Structure: THEOCHEM | |
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