Int. J. Mol. Sci. 2009, 10(5), 2146-2157; doi:10.3390/ijms10052146
Article

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

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Received: 7 March 2009; Accepted: 2 May 2009 / Published: 14 May 2009
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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MDPI and ACS Style

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.

AMA Style

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.

Chicago/Turabian Style

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.

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