Sequential reactions of SiH+2 with silane: A theoretical study

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Abstract
The reaction mechanism for the interaction of SiH+2 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 (H2Si–SiH+2) without any overall energy barrier. In addition, the formation of the hydride transfer product (SiH+3) is calculated to be exothermic. Further reactions of the stable ion H2Si–SiH+2 with silane require significant endothermic energy barriers. The calculated results are in good agreement with the experimental observations of Reents and Mandich.