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Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals

Published

Author(s)

F Louis, Carlos A. Gonzalez, J P. Sawerysyn

Abstract

The oxidation of carbon monoxide by ClO radicals was studied by ab initio molecular orbital theory calculations. Geometry optimizations and vibrational frequencies were computed using two methods: Moller-Plesset second-order perturbation theory (MP2), and quadratic configuration interaction in the space of single and double excitations (QCISD). Single-point energy calculations were performed at the QCISD level with triple excitations treated per perturbatively (QCISD(T)) and the aug-cc-pVTZ basis set. Canonical transition-state theory was used to predict the rate constants as a function of temperature (550 K to 2500 K), and three-parameter Arrhenius expressions were obtained by fitting to the computed rate constants. The possible impact of the title reaction in combustion chemistry is also discussed.
Citation
Journal of Physical Chemistry A
Volume
107
Issue
No. 46

Keywords

ab inition, combustion, kinetics, radicals

Citation

Louis, F. , Gonzalez, C. and Sawerysyn, J. (2003), Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals, Journal of Physical Chemistry A (Accessed July 22, 2024)

Issues

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Created October 31, 2003, Updated October 12, 2021