Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (12): 2348.

• Articles • Previous Articles     Next Articles

Direct Dynamics Studies for the Reaction Si+HCl→SiCl+H

LIU Jing-Yao, SUN Yan-Bo, HUANG Xu-Ri   

  1. Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China
  • Received:2002-06-25 Online:2002-12-24 Published:2002-12-24

Abstract: Ab initio direct dynamics method is employed to study the dynamics of the reaction Si+ HCl→SiCl+H. The potential energy surface(PES) information is obtained at the QCISD/ 6-311+G(d,p) and CCSD(T)/aug-cc-pvtz (single-point) levels. The rate constant as well as its temperature dependence is evaluated by using variational transition state theory. The calculated results are in good agreement with the available experimental values.

Key words: Ab initio, Direct dynamics, Rate constant

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