The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds
Couplings involving Si atoms in H2SiCH2 and H2SiSiH2 were analysed in order to investigate the influence of a CSi or SiSi double bond at the INDO level of approximation. It was found that the restricted Hartree-Fock ground-state wavefunction is close to a non-singlet instability. As a consequence th...
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p199_Rgihini |
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todo:paper_01661280_v210_nC_p199_Rgihini2023-10-03T15:03:15Z The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds Rgihini, R. Giribet, C.G. De Azua, M.C.R. Contreras, R.H. Couplings involving Si atoms in H2SiCH2 and H2SiSiH2 were analysed in order to investigate the influence of a CSi or SiSi double bond at the INDO level of approximation. It was found that the restricted Hartree-Fock ground-state wavefunction is close to a non-singlet instability. As a consequence the calculated coupling constants are unreliable. To overcome this problem the SPPA approximation of the polarization propagator was used. An IPPP-CLOPPA analysis was performed in order to determine the origin of the problem. It was found that the "quasi-instability" is due to the vacant π orbital and the antibonding Si-H orbitals. © 1990. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p199_Rgihini |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
Couplings involving Si atoms in H2SiCH2 and H2SiSiH2 were analysed in order to investigate the influence of a CSi or SiSi double bond at the INDO level of approximation. It was found that the restricted Hartree-Fock ground-state wavefunction is close to a non-singlet instability. As a consequence the calculated coupling constants are unreliable. To overcome this problem the SPPA approximation of the polarization propagator was used. An IPPP-CLOPPA analysis was performed in order to determine the origin of the problem. It was found that the "quasi-instability" is due to the vacant π orbital and the antibonding Si-H orbitals. © 1990. |
| format |
JOUR |
| author |
Rgihini, R. Giribet, C.G. De Azua, M.C.R. Contreras, R.H. |
| spellingShingle |
Rgihini, R. Giribet, C.G. De Azua, M.C.R. Contreras, R.H. The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds |
| author_facet |
Rgihini, R. Giribet, C.G. De Azua, M.C.R. Contreras, R.H. |
| author_sort |
Rgihini, R. |
| title |
The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds |
| title_short |
The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds |
| title_full |
The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds |
| title_fullStr |
The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds |
| title_full_unstemmed |
The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds |
| title_sort |
use of the sppa method for the semi-empirical analysis of indirect spin couplings in si-containing compounds |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p199_Rgihini |
| work_keys_str_mv |
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