Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals
F Louis, Carlos A. Gonzalez, J P. Sawerysyn
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.
Journal of Physical Chemistry A
ab inition, combustion, kinetics, radicals
, Gonzalez, C.
and Sawerysyn, J.
Ab Initio Study of the Oxidation Reaction of CO by ClO Radicals, Journal of Physical Chemistry A
(Accessed November 30, 2023)