Artículo
Valdemoro, C.; De Lara-Castells, M.P.; Bochicchio, R.; Pérez-Romero, E. "Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule" (1997) International Journal of Quantum Chemistry. 65(2):97-105
Consulte la política de Acceso Abierto del editor
Abstract:
The algorithm for evaluating the elements of the spin-adapted reduced Hamiltonian (2-SRH) involves the whole basis set of molecular orbitals. However, under a specific condition, its eigenvectors are very sparse. These two properties lead us here to propose a projection of the 2-SRH matrix, which is equivalent to an effective truncation which facilitates considerably the applicability of the SRH method. The criteria for performing this truncation, amounting to the determination of a relevant space are discussed. The results obtained for the BH molecule are analyzed here. © 1997 John Wiley & Sons, Inc.
Registro:
| Documento: | Artículo |
| Título: | Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule |
| Autor: | Valdemoro, C.; De Lara-Castells, M.P.; Bochicchio, R.; Pérez-Romero, E. |
| Filiación: | Inst. de Matemat. y Fis. Fundamental, C.S.I.C, c/Serrano 123, E-28006 Madrid, Spain Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina Depto. de Quim. Física, Universidad de Salamanca, Salamanca, Spain |
| Año: | 1997 |
| Volumen: | 65 |
| Número: | 2 |
| Página de inicio: | 97 |
| Página de fin: | 105 |
| DOI: | http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<97::AID-QUA1>3.0.CO;2-V |
| 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_p97_Valdemoro |
Referencias:
- Szabo, A., Ostlund, N.S., (1989) Modern Quantum Chemistry, p. 181. , McGraw-Hill, New York
- Valdemoro, 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 Functional, p. 275. , Proc. A. J. Coleman Symp. R. Erdahl and V. Smith, Eds., Reidel, Dordrecht
- Karwowski, J., Duch, W., Valdemoro, C., (1966) Phys. Rev. A, 33, p. 2254
- Wahl, A.C., Das, G., (1977) Methods of Electronic Structure Theory, p. 51. , H. F. Schaefer III, Ed. Plenum, New York
- Hinze, J., (1973) J. Chem. Phys., 39, p. 6424
- Carbo, R., Riera, J.M., (1978) A General SCF Theory, Lecture Notes in Chemistry, No. 5, 5. , Springer, Berlin
- Siegbahn, P., Almlöf, J., Heiberg, A., Roos, B., (1981) J. Chem. Phys., 74, p. 2385
- Valdemoro, C., (1985) Phys. Rev. A, 31, p. 2123
- Valdemoro, C., (1991) Structure. Interaction and Reactivity, p. 114. , S. Fraga, Ed. Elsevier, Amsterdam
- Husimi, K., (1940) Proc. Phys. Soc. Jpn., 22, p. 264
- Löwdin, P.O., (1955) Phys. Rev, 97, p. 1474
- Davidson, E.R., (1976) Reduced Density Matrices in Quantum Chemistry, , Academic, New York
- Laín, L., Torre, A., Karwowski, J., Valdemoro, C., (1988) Phys. Rev. A, 38, p. 2721
- Flanelles, J., Valdemoro, C., Karwoski, J., (1991) Phys. Rev. A, 43, p. 3392
- Viciano, P., Planelles, J., (1994) J. Math. Chem., 16, p. 149
- Valdemoro, C., (1996) Int. J. Quant. Chem., 60, p. 131
- Planelles, J., Viciano, P., Colmenero, F., (1994) Anales Física, 90, p. 134
- Harrison, R.J., Handy, N.C., (1983) Chem. Phys. Lett., 95, p. 387
Citas:
---------- APA ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R. & Pérez-Romero, E. (1997) . Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule. International Journal of Quantum Chemistry, 65(2), 97-105.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<97::AID-QUA1>3.0.CO;2-V
---------- CHICAGO ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. "Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule" . International Journal of Quantum Chemistry 65, no. 2 (1997) : 97-105.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<97::AID-QUA1>3.0.CO;2-V
---------- MLA ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. "Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule" . International Journal of Quantum Chemistry, vol. 65, no. 2, 1997, pp. 97-105.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<97::AID-QUA1>3.0.CO;2-V
---------- VANCOUVER ----------
Valdemoro, C., De Lara-Castells, M.P., Bochicchio, R., Pérez-Romero, E. Relevant space within the spin-adapted reduced hamiltonian theory. I. Study of the BH molecule. Int J Quantum Chem. 1997;65(2):97-105.http://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:2<97::AID-QUA1>3.0.CO;2-V
