AB Initio molecular orbital calculations on the si2h4molecule

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.