ABINITIO SCF STUDY OF THE NATURE OF BONDING IN SI2H2 AND SI2H4

Ab initio SCF calculations using several basis sets have been performed on a number of structural isomers of Si2H2 and Si2H4, 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 Si2H2 isomers is found to increase with decreasing molecular valency and increasing inert-pair effect in Si. In the case of Si2H4 also, the most stable structure is associated with the least molecular valency. Analysis of the LMOs reveals that Si exhibits rather complicated hybridization.