Reaction kinetics of CO + HO(2) --> products: ab initio transition state theory study with master equation modeling.

Abstract

The kinetics of the reaction CO + HO2* --> CO2 + *OH was studied using a combination of ab initio electronic structure theory, transition state theory, and master equation modeling. The potential energy surface was examined with the CCSD(T) and CASPT2 methods. The classical energy barriers were found to be about 18 and 19 kcal/mol for CO + HO2* addition… (More)

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@article{You2007ReactionKO, title={Reaction kinetics of CO + HO(2) --> products: ab initio transition state theory study with master equation modeling.}, author={Xiaoqing You and Hai Wang and Elke Goos and Chih-Jen Sung and Stephen J Klippenstein}, journal={The journal of physical chemistry. A}, year={2007}, volume={111 19}, pages={4031-42} }