Ab initio investigation of the abstraction reactions by H and D from tetramethylsilane and its deuterated substitutions.

Abstract

Thermal rate constants for chemical reactions using the corrections of zero curvature tunneling (ZCT) and of small curvature tunneling (SCT) methods are reported. The general procedure is implemented and used with high-quality ab initio computations and semiclassical reaction probabilities along the minimum energy path (MEP). The approach is based on a… (More)
DOI: 10.1021/jp407310c

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