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论文类型：期刊论文

发表时间：2014-01-01

发表刊物：CHINESE PHYSICS B

收录刊物：SCIE、EI、ISTIC

卷号：23

期号：1

ISSN号：1674-1056

关键字：quasiclassical trajectory method; product polarization; isotope effect

摘要：A theoretical study of the stereodynamics for reaction O(D-1) + CH4 -> OH + CH3 has been carried out using the quasiclassical trajectory method (QCT) on a potential energy surface structured by Gonzalez et al. The integral cross sections (ICSs), differential cross sections (DCSs) and product rotational angular momentum polarization have been calculated. With the collision energy increasing, the ICS decreases. There is no threshold energy, because no barrier is found on the minimum energy path. The DCS results show that the backward and forward scatterings exist at the same time. With the collision energy increasing, the dominant rotation of the product changes from the right-handed direction to the left-handed direction in planes parallel to the scattering plane. In the isotopic effect study, the decrease of the mass factor weakens the polarization degree of the rotational angular momentum vectors of the products.