stereodynamics study of the reaction of o(3p) with ch4 (v = 0 ,j = 0)stereodynamics研究o(3 p)和甲烷的反应(v = 0,j = 0).pdfVIP
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stereodynamics study of the reaction of o(3p) with ch4 (v = 0 ,j = 0)stereodynamics研究o(3 p)和甲烷的反应(v = 0,j = 0)
Int. J. Mol. Sci. 2009, 10, 2146-2157; doi:10.3390/ijm
OPEN ACCESS
International Journal of
Molecular Sciences
ISSN 1422-0067
/journal/ijms
Article
3
Stereodynamics Study of the Reaction of O( P) with CH4
(v = 0,j = 0)
Yufang Liu *, Yali Gao, Hongsheng Zhai, Deheng Shi and Jinfeng Sun
Department of Physics, Henan Normal University, Xinxiang 453007, China;
E-Mails: hongsheng419@163.com (H.Z.); scattering@ (D.S.);
wlxyzfz@ (J.S.)
* Author to whom correspondence should be addressed; E-Mail: yf-liu@;
Tel. +86-373-3329097; Fax: +86-373-3326187
Received: 7 March 2009 / Accepted: 2 May 2009 / Published: 14 May 2009
Abstract: A new London-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(), the distribution of angle between k and j (P(θ)] and the angular
r
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