TY - JOUR
T1 - Ab initio direct dynamics studies on the reaction Br + SiH4
AU - Zhang, Hui
AU - Liu, Jing Yao
AU - Li, Ze Sheng
AU - Sheng, Li
AU - Wu, Jia Yan
AU - Sun, Chia Chung
PY - 2005/3/31
Y1 - 2005/3/31
N2 - The dynamical properties of the reaction Br + SiH4 → products have been investigated theoretically. The optimized geometries, frequencies and energies of reactants, transition states and products are calculated at the MP2/6-311G(d,p) and MP2/6-311G(2d,p) levels. The energy profiles are refined by performing a series of single-point energy calculations at the MP4(SDQ)/6-311+G(2df,2p)//MP2/6-311G(d,p) level. The rate constants are calculated by using canonical variational transition state theory (CVT) incorporating with the small-curvature tunneling (SCT) correction in the temperature range 200-3000 K, and the results are in excellent agreement with the available experimental values. H-abstraction reaction channel is the major channel for the title reaction.
AB - The dynamical properties of the reaction Br + SiH4 → products have been investigated theoretically. The optimized geometries, frequencies and energies of reactants, transition states and products are calculated at the MP2/6-311G(d,p) and MP2/6-311G(2d,p) levels. The energy profiles are refined by performing a series of single-point energy calculations at the MP4(SDQ)/6-311+G(2df,2p)//MP2/6-311G(d,p) level. The rate constants are calculated by using canonical variational transition state theory (CVT) incorporating with the small-curvature tunneling (SCT) correction in the temperature range 200-3000 K, and the results are in excellent agreement with the available experimental values. H-abstraction reaction channel is the major channel for the title reaction.
UR - https://www.scopus.com/pages/publications/16244423744
U2 - 10.1016/j.cplett.2005.02.051
DO - 10.1016/j.cplett.2005.02.051
M3 - Article
AN - SCOPUS:16244423744
SN - 0009-2614
VL - 405
SP - 240
EP - 245
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -