Theoretical study on the reaction of SiH(CH(3))(3) with SiH(3) radical.
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.
College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, People's Republic of China.
Hui
H
Zhang
Gui-Ling
GL
Zhang
Jing-Yan
JY
Liu
Miao
M
Sun
Bo
B
Liu
Ze-Sheng
ZS
Li