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- Title
Stereodynamics Study of the Reaction of O(<sup>3</sup>P) with CH<sub>4</sub>(v = 0,j = 0).
- Authors
Yufang Liu; Yali Gao; Hongsheng Zhai; Deheng Shi; Jinfeng Sun
- 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(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 and φr (P(θr, φ r) are calculated. The isotope effect for the reactions O + CD4 is also calculated. These results are in good agreement with the experiments.
- Subjects
POTENTIAL barrier; POTENTIAL energy surfaces; POLARIZATION (Nuclear physics); ISOTOPES; NUCLEAR physics; QUANTUM chemistry
- Publication
International Journal of Molecular Sciences, 2009, Vol 10, Issue 5, p2146
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms10052146