Abstract
AbstractHOCO is the intermediate of the reaction H + CO2 → HO + CO. In this study, all the geometries in the collision reaction H + CO2 were optimized at MP2/6‐311++G** level with Gaussian 03 program and a potential energy surface which shows that three unimolecular reactions were in the process of HOCO → HO + CO. For the three reactions, YL method proposed by L. Yao and S. H. Lin is applied to calculate the anharmonic and harmonic total number of states, the density of states and rate constants. The anharmonic values for rate constants calculated in this study are much lower than harmonic values, which indicate that anharmonic effects are significant and can not be neglected. After convert the experimental lifetime of HOCO into rate constants, the values are close to the calculations in our research, which shows that YL method used in our study is suitable for studying the rate constants of unimolecular reaction.
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