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J Chem Phys. 2008 Aug 28;129(8):084309. doi: 10.1063/1.2973626.

Quasiclassical trajectory study of the SiH(4)+H-->SiH(3)+H(2) reaction on a global ab initio potential energy surface.

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1
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, People's Republic of China.

Abstract

The SiH(4)+H-->SiH(3)+H(2) reaction has been investigated by the quasiclassical trajectory (QCT) method on a recent global ab initio potential energy surface [M. Wang et al., J. Chem. Phys. 124, 234311 (2006)]. The integral cross section as a function of collision energy and thermal rate coefficient for the temperature range of 300-1600 K have been obtained. At the collision energy of 9.41 kcalmol, product energy distributions and rovibrational populations are explored in detail, and H(2) rotational state distributions show a clear evidence of two reaction mechanisms. One is the conventional rebound mechanism and the other is the stripping mechanism similar to what has recently been found in the reaction of CD(4)+H [J. P. Camden et al., J. Am. Chem. Soc. 127, 11898 (2005)]. The computed rate coefficients with the zero-point energy correction are in good agreement with the available experimental data.

PMID:
19044825
DOI:
10.1063/1.2973626
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