Photoelectron spectroscopic studies of the silicon pseudohalides: Relationship between geometrical and electronic structure

T. Veszprémi, T. Pasinszki, Miklós Fehér

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

The He I photoelectron spectra of the molecules (CH3)nY(NCX)4-n (Y = C, Si and X = O, S and Se) have been recorded and analysed on the basis of ab initio Hartree-Fock SCF calculations. Optimized geometries for the molecules with n = 3 were obtained. The pseudolinear behaviour and its effect on the photoelectron spectra was investigated. The inclusion of correlation in the calculations is important to predict the geometry of these molecules correctly.

Original languageEnglish
Pages (from-to)3805-3810
Number of pages6
JournalJournal of the Chemical Society - Faraday Transactions
Volume87
Issue number24
DOIs
Publication statusPublished - 1991

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Silicon
Photoelectrons
Electronic structure
photoelectrons
electronic structure
Molecules
silicon
molecules
Geometry
geometry
self consistent fields
inclusions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "The He I photoelectron spectra of the molecules (CH3)nY(NCX)4-n (Y = C, Si and X = O, S and Se) have been recorded and analysed on the basis of ab initio Hartree-Fock SCF calculations. Optimized geometries for the molecules with n = 3 were obtained. The pseudolinear behaviour and its effect on the photoelectron spectra was investigated. The inclusion of correlation in the calculations is important to predict the geometry of these molecules correctly.",
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AU - Fehér, Miklós

PY - 1991

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AB - The He I photoelectron spectra of the molecules (CH3)nY(NCX)4-n (Y = C, Si and X = O, S and Se) have been recorded and analysed on the basis of ab initio Hartree-Fock SCF calculations. Optimized geometries for the molecules with n = 3 were obtained. The pseudolinear behaviour and its effect on the photoelectron spectra was investigated. The inclusion of correlation in the calculations is important to predict the geometry of these molecules correctly.

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