SEQUENTIAL REACTIONS OF SIH2+ WITH SILANE - A THEORETICAL-STUDY

The reaction mechanism for the interaction of SiH2+ with SiH4 has been studied by means of accurate molecular orbital techniques including polarized basis sets, effects of electron correlation, and zero-point corrections. The reaction leads to the formation of the disilene cation (H-2Si-SiH2+) without any overall energy barrier. In addition, the formation of the hydride transfer product (SiH3+) is calculated to be exothermic. Further reactions of the stable ion H-2Si-SiH2+ with silane require significant endothermic energy barriers. The calculated results are in good agreement with the experimental observations of Reents and Mandich.