Potential energy surface for H 2Si 2 isomer explored with complete basis set ab initio method

Abstract

Singlet and triplet potential energy surfaces for Si 2H 2 isomers were explored with the complete basis set ab initio method. Several minima on both potential energy surfaces were located and their relative stabilities and activation barriers for interconversion were calculated. It was demonstrated that the most stable structures are those that include a bridged hydrogen. The existence of Si–Si multiple bonds were discussed in light of the relative stability of Si 2H 2 isomers, their activation barriers, and their bond dissociation energies.