QUANTITATIVE QUANTUM DYNAMICS CALCULATION OF H2 + CH3 → H + CH4 REACTION
Abstract
We report in this paper quantum dynamics calculation of state-selected reaction probabilities for a benchmark chemical reaction H 2 + CH 3 → H + CH 4 on an ab initio potential energy surface. The quantum dynamics calculation is based on the recently developed semirigid vibrating rotor target (SVRT) model and involves six degrees of freedom. The present result is the first such high-level quantum dynamics calculation of microscopic reaction probability for a chemical reaction between two molecules with at least one of the reagents being larger than a diatomic molecule.
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