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

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.

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