Theoretical study and rate constants calculation for the reactions of SiH3 (cas 13765-44-1) radical with SiH3 (cas 13765-44-1)CH3 and SiH2(CH3)2

Add time:09/26/2019    Source:infona.pl

The multiple‐channel reactions SiH3 (cas 13765-44-1) + SiH3CH3 → products and SiH3 + SiH2(CH3)2 → 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 method. The rate constants for individual reaction channels are calculated by the improved canonical variational transition state theory (ICVT) with small‐curvature tunneling (SCT) correction over the temperature range of 200–2400 K. The theoretical three‐parameter expression k1(T) = 2.39 × 10−23T4.01exp(−2768.72/T) and k2(T) = 9.67 × 10−27T4.92exp(−2165.15/T) (in unit of cm3 molecule−1 s−1) are given. Our calculations indicate that hydrogen abstraction channel from SiH group is the major channel because of the smaller barrier height among eight channels considered. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010

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