Abstract: A newLondon-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) is used in the O + CH4 → OH + CH3 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 + CH4 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(φr), the distribution of angle between k and j' (P(θr)] and the angular distribution of product rotational vectors in the form of polar plots in θr andφr (P(θr, φr) are calculated. The isotope effect for the reactions O + CD4 is also calculated. These results are in good agreement with the experiments.
Keywords: quasiclassical trajectory; potential barrier; polarization; isotope effect
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Liu, Y.; Gao, Y.; Zhai, H.; Shi, D.; Sun, J. Stereodynamics Study of the Reaction of O(3P) with CH4 (v = 0 ,j = 0). Int. J. Mol. Sci. 2009, 10, 2146-2157.
Liu Y, Gao Y, Zhai H, Shi D, Sun J. Stereodynamics Study of the Reaction of O(3P) with CH4 (v = 0 ,j = 0). International Journal of Molecular Sciences. 2009; 10(5):2146-2157.
Liu, Yufang; Gao, Yali; Zhai, Hongsheng; Shi, Deheng; Sun, Jinfeng. 2009. "Stereodynamics Study of the Reaction of O(3P) with CH4 (v = 0 ,j = 0)." Int. J. Mol. Sci. 10, no. 5: 2146-2157.