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Theoretical study on the reaction of SiH(CH3)3 with SiH3 radical

✍ Scribed by Hui Zhang; Gui-Ling Zhang; Jing-Yan Liu; Miao Sun; Bo Liu; Ze-Sheng Li

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
236 KB
Volume
30
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The multiple‐channel reactions SiH~3~ + SiH(CH~3~)~3~ → products are investigated by direct dynamics method. The minimum energy path (MEP) is calculated at the MP2/6‐31+G(d,p) level, and energetic information is further refined by the MC‐QCISD (single‐point) method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory with small‐curvature tunneling correction over the temperature range of 200–2400 K. The theoretical three‐parameter expression k(T) = 2.44 × 10^−23^T^3.94^ exp(−4309.55/T) cm^3^/(molecule s) is given. Our calculations indicate that hydrogen abstraction channel R1 from SiH group is the major channel because of the smaller barrier height among five channels considered. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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