Dynamic Reaction Path Study of SiH4 + H- → SiH5- and the Berry Pseudorotation Mechanism

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1995-10-01
Authors
Taketsugu, Tetsuya
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Abstract

Recently, we proposed a dynamic reaction path (DRP) analysis with vibration mapping and examined symmetry-conserved processes in the reaction SilL + H- - SiHs- (side and front attack). A key feature of this study was an analysis of the Berry pseudorotation mechanism in SiH5- from the viewpoint of vibrationvibration interactions. In the present study, we extend this methodology to deal with symmetry-relaxed attack by using a function that estimates the distance between any geometry and a reference geometry in configuration space, in order to examine the relation between the incident path of H- and the pseudorotation. When approaching SilL from the side or back, the H- changes its path toward front attack, due to the high energy requirements for the side and back attack paths, resulting in a vibrationally active SiH5- with accompanying Berry pseudorotation. On the other hand, in a frontal or nearly frontal attack, SiH5- seems stable with no pseudorotation.

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Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 14597, doi:10.1021/j100040a005. Copyright 1995 American Chemical Society

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Sun Jan 01 00:00:00 UTC 1995
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