AB Initio molecular orbital calculations on the si2h4molecule

R. Daudel, R. E. Kari, R. A. Poirier, J. D. Goddard, I. G. Csizmadia

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Abstract

Ab initio molecular orbital calculations using an extended Gaussian basis set have been performed on C2H4, CH2SiH2 and Si2H4. The species CH2 and SiH2 have also been examined. Geometries were partially optimized and the energy difference between the planar singlet and orthogonal or twist triplet geometries of Si2H4 was studied in order to provide a measure of the strength of the Si-Si bond in this molecule. Mulliken population analyses were carried out on CH2CH2 and SiH2SiH2, to further study the nature of the Si-Si double bond in comparison with the C-C double bond.

Original languageEnglish
Pages (from-to)115-121
Number of pages7
JournalJournal of Molecular Structure
Volume50
Issue number1
DOIs
Publication statusPublished - Nov 1978

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ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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