MIXED QUANTUM-CLASSICAL SEMI-RIGID VIBRATING ROTOR TARGET MODEL FOR ATOM-POLYATOM REACTION: O(3P) + CH4 → CH3 + OH

In this paper, a mixed quantum-classical semi-rigid vibrating rotor target (QC-SVRT) model has been applied to study the reaction O(3P) + CH4 → CH3 + OH based on H + CH4 potential surface of Jordan and Gilbert. In this approach, the relative translational motion between atom and polyatom molecules is treated classically while the others are treated quantum mechanically. The reaction probabilities and rate constants were carried out using the QC-SVRT approach. It was found that the QC-SVRT results are in good agreement with the quantum results and the reaction threshold is correctly produced in the present calculation. The application of this QC-SVRT approach makes it more practical to extend quantum reaction dynamics calculation to larger molecules and more complex systems without incurring significant loss of important quantum effects.

QUANTITATIVE QUANTUM DYNAMICS CALCULATION OF H2 + CH3 → H + CH4 REACTION

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.