A complete statistical analysis of the reaction between OH and CO

The current investigation is an attempt to provide as complete a statistical-theoretical treatment of the title reaction as possible. We have improved the detail of the calculations of Senosiain et al. [Jnt. J. Chem. Kinet. 35 (9) (2003) 4641 and investigated the impact of variational effects and angular momentum conservation on the overall thermal rate constants. Although the magnitude of these effects is not large, they produce different (adjusted) vibrationally adiabatic reaction barriers and energy transfer parameters. More importantly, they result in nearly temperature-independent rate coefficients below 500 K, in good agreement with low temperature experiments. Reaction barriers obtained by fitting experimental data in a broad temperature and pressure range are in excellent agreement with high level electronic structure calculations (well within 1 kcal/mol). (c) 2004 Published by Elsevier Inc. on behalf of The Combustion Institute.