An ab initio study of the electronic structure of SiH4, SiH3F and SiH2F2 |
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Authors: | FF Roelandt DF van de Vondel GP van der Kelen |
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Institution: | Laboratorium voor Algemene en Anorganische Scheikunde-B, Rijksuniversiteit Gent, Krijgslaan 271 B-9000, GentBelgium |
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Abstract: | Changes in molecular properties and in the electronic charge distribution of the molecules SiH4, SiH3F and SiH2F2 are studied within the framework of the ab initio Hartree—Fock SCF—LCAO—MO method. The ionisation potentials, calculated with the use of Koopmans' theorem, correlate well with the experimental vertical ionisation potentials. The combined s and p electronic populations of the Si atom are not substantially altered when adding Si 3d functions to the basis set. |
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