- Previous Article
- Next Article
- Table of Contents
Chemical Physics Letters, Vol.405, No.1-3, 240-245, 2005
Ab initio direct dynamics studies on the reaction Br+SiH4
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. (c) 2005 Elsevier B.V. All rights reserved.