ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We have employed an effective potential and a single-zeta basis in SCF-MO computations to estimate the relative stability of linear disilyne HSiSiH and five isomeric structures defined in earlier all-electron ab initio SCF-MO computations. The effect of electron correlation has been estimated by generalized valence-bond (GVB) computations for the five valence electron pairs of these structures. All our computations indicate that linear disilyne is the least stable structure and that H2SiSi, the silicon analog of vinylidene carbene, is the most stable structure. In these structures silicon occurs in divalent and tetravalent states. The nature of silicon bonding in these valence states is illustrated by contour diagrams of the GVB orbital pairs.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560210305
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