Theoretical study of small hydrogenated silicon compounds. I. Theoretical study of the SiH 2 dissociation channels up to 8 eV excitation energy

Abstract

The presented calculations of the potential energy surfaces of the silylene system allow the determination of the dissociation channels of silylene excited states (up to 8 eV excitation energy). These calculations determine also the reaction paths which may occur from Si + H 2 and SiH + H systems. Furthermore, the valence-bond method and “natural correlation” theory are shown to constitute well-suited tools for topological analysis of these potential energy surfaces.