Abstract
Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si 2H 2 and Si 2H 4, and their nature of bonding has been studied on the basis of bond index, valency and localized molecular orbitals (LMOs). Excepting the transition states, the stability of the Si 2H 2 isomers is found to increase with decreasing molecular valency and increasing inert-pair effect in Si. In the case of Si 2H 4 also, the most stable structure is associated with the least molecular valency. Analysis of the LMOs reveals that Si exhibits rather complicated hybridization.
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