Potential energy surface for H2Si2 isomer explored with complete basis set ab initio method

Singlet and tripler potential energy surfaces for Si2H2 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 Si2H2 isomers, their activation barriers, and their bond dissociation energies. (C) 1999 Elsevier Science BV. All rights reserved.