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Abstract:

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.

Registro:

Documento: Artículo
Título:The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds
Autor:Rgihini, R.; Giribet, C.G.; De Azua, M.C.R.; Contreras, R.H.
Filiación:Depto. de Fisica, Fac. de Cs. Exactas y Naturales, U.B.A., Ciudad Universitaria, Pab. 1, (1428) Buenos AiresArgentina
Año:1990
Volumen:210
Número:C
Página de inicio:199
Página de fin:204
DOI: http://dx.doi.org/10.1016/0166-1280(90)80042-M
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p199_Rgihini

Referencias:

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Citas:

---------- APA ----------
Rgihini, R., Giribet, C.G., De Azua, M.C.R. & Contreras, R.H. (1990) . The use of the SPPA method for the semi-empirical analysis of indirect spin couplings in Si-containing compounds. Journal of Molecular Structure: THEOCHEM, 210(C), 199-204.
http://dx.doi.org/10.1016/0166-1280(90)80042-M
---------- CHICAGO ----------
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" . Journal of Molecular Structure: THEOCHEM 210, no. C (1990) : 199-204.
http://dx.doi.org/10.1016/0166-1280(90)80042-M
---------- MLA ----------
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" . Journal of Molecular Structure: THEOCHEM, vol. 210, no. C, 1990, pp. 199-204.
http://dx.doi.org/10.1016/0166-1280(90)80042-M
---------- VANCOUVER ----------
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. J. Mol. Struct. THEOCHEM. 1990;210(C):199-204.
http://dx.doi.org/10.1016/0166-1280(90)80042-M