Artículo
Valdemoro, C.; De Lara-Castells, M.P.; Bochicchio, R.; Pérez-Romero, E. "Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene" (1997) International Journal of Quantum Chemistry. 65(2):107-119
Consulte la política de Acceso Abierto del editor
Abstract:
The properties of the spin-adapted reduced Hamiltonian (SRH) matrices and of their eigenvectors permit in many cases a projection of the two-electron matrices, which amounts to an effective truncation of the basis at the stage of the calculations which are time and as memory consuming. Besides this effective truncation of the basis, another simplification can be introduced by segregating an n-electron cloud from the N electrons of the system. Thus, the energy and the electron distribution of a smaller electronic cloud, for instance, the π or the σ cloud in aromatic systems, can be calculated; their separability being subsequently analyzed. Different relevant spaces have been examined in the study of the π-electron cloud in benzene and naphthalene. © 1997 John Wiley & Sons, Inc.
Registro:
| Documento: | Artículo |
| Título: | Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene |
| Autor: | Valdemoro, C.; De Lara-Castells, M.P.; Bochicchio, R.; Pérez-Romero, E. |
| Filiación: | Inst. de Matemat. y Fis. Fundamental, C.S.I.C, Serrano 123, 28006, Madrid, Spain Departamento de Física, Fac. de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Argentina Departmento de Quim. Física, Universidad de Salamanca, Salamanca, Spain |
| Año: | 1997 |
| Volumen: | 65 |
| Número: | 2 |
| Página de inicio: | 107 |
| Página de fin: | 119 |
| DOI: | http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<107::AID-QUA2>3.0.CO;2-# |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v65_n2_p107_Valdemoro |
Referencias:
- Valdemoro, C., (1997) Int J. Quantum. Chem., 65, p. 97
- Valdomoro, C., (1983) Anales Real Soc. Fis. A, 79, p. 98
- Valdemoro, C., (1985) Phys. Rev. A, 31, p. 2114
- Valdemoro, C., (1987) Density Matrices and Density Functionals, p. 275. , Proc. A. J. Coleman Symp., R. Erdahl and V. Smith, Eds. Dordrecht. Reidel
- Karwowski, J., Duch, W., Valdomoro, C., (1986) Phys. Rev. A, 33, p. 2254
- Valdemoro, C., (1985) Phys. Rev. A, 31, p. 2123
- Valdemoro, C., (1991) Structure, Interaction and Reactivity, p. 114. , S. Fraga, Ed. Amsterdam, Elsevier
- Gooppert-Mayer, M., Sklar, A.L., (1938) J. Chem. Phys., 6, p. 645
- Mulliken, R.S., (1944) J. Chim. Phys., 46, p. 497
- Craig, D.P., (1950) Proc Roy. Soc. (London) A, 200, p. 474
- Pariser, R., Parr, R.G., (1953) J. Chem. Phys., 21, p. 241
- Pariser, R., (1953) J. Chem. Phys., 21, p. 568
- Parr, R.G., Pariser, R., (1955) J. Chem. Phys., 23, p. 711
- Pariser, R., (1956) J. Chem. Phys., 24, p. 250
- Shaik, S.S., Hiberty, P.C., Lefouz, J.M., Ohanessian, G., (1987) J. Am. Chem. Soc., 109, p. 363
- Shaik, S.S., Bar, R., Nouv, R., (1984) J. Chim, 8, p. 411
- Longuet-Higgins, H.C., Salem, L., (1959) Proc. R. Soc. London, 251, p. 172
- Viciano, P., Planelles, J., (1994) J. Math. Chem., 16, p. 149
- Valdemoro, C., Int. J. Quant. Chem., , to appear
- Durand, P., Malrieu, J.P., (1967) Adv. Chem. Phys., 57, p. 323. , and references therein
- Freed, K.F., (1977) Modern Theoretical Chemistry, 7, p. 201. , G. A. Segal, Ed. New York, Plenum
- Clementi, E., Roetti, C., (1974) Atomic Data and Nuclear Data Tables, 14, p. 445
- Innes, K.K., Parkin, J.E., Erwin, D.K., Hollas, J.M., Ross, I.G., (1965) J. Mol. Spectros., 16, p. 406
- Hamermesh, M., (1964) Group Theory and Its Application to Physical Problems, , Addison-Wesley
Citas:
---------- APA ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R. & Pérez-Romero, E. (1997) . Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene. International Journal of Quantum Chemistry, 65(2), 107-119.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<107::AID-QUA2>3.0.CO;2-#
---------- CHICAGO ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. "Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene" . International Journal of Quantum Chemistry 65, no. 2 (1997) : 107-119.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<107::AID-QUA2>3.0.CO;2-#
---------- MLA ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. "Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene" . International Journal of Quantum Chemistry, vol. 65, no. 2, 1997, pp. 107-119.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<107::AID-QUA2>3.0.CO;2-#
---------- VANCOUVER ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. Relevant space within the spin-adapted reduced hamiltonian theory. II. Study of the π cloud in benzene and naphthalene. Int J Quantum Chem. 1997;65(2):107-119.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<107::AID-QUA2>3.0.CO;2-#
