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Quasiclassical trajectory study of the SiH4+H→SiH3+H2 reaction on a global ab initio potential energy surface

Wang, Manhui, Sun, X. and Bian, W. 2008. Quasiclassical trajectory study of the SiH4+H→SiH3+H2 reaction on a global ab initio potential energy surface. The Journal of Chemical Physics 129 (8) , 084309. 10.1063/1.2973626

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Abstract

The SiH4+H→SiH3+H2 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 kcal/mol, product energy distributions and rovibrational populations are explored in detail, and H2 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 CD4+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.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Uncontrolled Keywords: ab initio calculations, atom-molecule reactions, hydrogen neutral atoms, potential energy surfaces, reaction kinetics theory, rotational states, rotational-vibrational states, silicon compounds
Additional Information: ------- Publisher's copyright requirements "Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Tian, Y and Li, G and Shinar, J and Wang, N. L. and Cook, B A and Anderegg, J. W. and Constant, A. P. and Russell, A M and Snyder, John Evan (2004) Electrical transport in amorphous semiconducting AlMgB14 films. Applied Physics Letters , 85 (7). pp. 1181-1183. ISSN 10773118 (10.1063/1.1781738)and may be found at http://apl.aip.org/resource/1/applab/v85/i7/p1181_s1."
Publisher: American Institute of Physics
ISSN: 0021-9606
Last Modified: 04 Jun 2017 01:56
URI: http://orca.cf.ac.uk/id/eprint/6162

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