Mixed quantum-classical semi-rigid vibrating rotor target model for atom-polyatom reaction: O(~3P) + CH_4 → CH_3 + OH

摘要

In this paper, a mixed quantum-classical semi-rigid vibrating rotor target (QC-SVRT) model has been applied to study the reaction O(~3P) + CH_4 → CH_3 + OH based on H + CH_4 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.