Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-1995

Journal or Book Title

Journal of Physical Chemistry

Volume

99

Issue

21

First Page

8462

Last Page

8471

DOI

10.1021/j100021a003

Abstract

An ab initio classical trajectory method, the dynamic reaction coordinate (DRC) method based on ab initio electronic structure calculations, is applied to a study of the chemical reaction Si~ + H- - SiHs-. Both side attack (C2v symmetry) and front attack (C3v symmetry) of H- on SiH4 are examined. To analyze the nature of the intramolecular vibrational energy transfer, the DRC and its corresponding momentum are mapped onto normal modes of both reactant and product systems. These analyses show that Berry pseudorotation occurs repeatedly in the SiH5- produced by the side attack, whereas the SN2 reaction H- + Si~ - Si~ + H- often occurs upon front attack depending on the initial relative velocity.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 99 (1995): 8462, doi:10.1021/j100021a003. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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