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Theoretical study on the reaction of SiH(CH(3))(3) with SiH(3) radical.

Research paper by Hui H Zhang, Gui-Ling GL Zhang, Jing-Yan JY Liu, Miao M Sun, Bo B Liu, Ze-Sheng ZS Li

Indexed on: 21 Jun '08Published on: 21 Jun '08Published in: Journal of Computational Chemistry



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 x 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.