Stereodynamics Study of the Reaction of O(3P) with CH4 (v = 0, j = 0)

Abstract

A new London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) is used in the O + CH(4) --> OH + CH(3) reaction via the quasiclassical trajectory method (QCT). Comparing with the experiments and the former ab initio calculations, the new LEPS PES describes the actual potential energy surface of the O + CH(4) reaction successfully. The four polarization dependent "generalized" differential cross sections (PDDCS) are presented in the center of mass frame. In the meantime, the distribution of dihedral angle [P(phi(r)), the distribution of angle between k and j' (P(theta(r))] and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) (P(theta(r), phi(r)) are calculated. The isotope effect for the reactions O + CD(4) is also calculated. These results are in good agreement with the experiments.

DOI: 10.3390/ijms10052146

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@article{Liu2009StereodynamicsSO, title={Stereodynamics Study of the Reaction of O(3P) with CH4 (v = 0, j = 0)}, author={Yufang Liu and Yali Gao and Hongsheng Zhai and Deheng Shi and Jinfeng Sun}, journal={International Journal of Molecular Sciences}, year={2009}, volume={10}, pages={2146 - 2157} }