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论文类型：期刊论文

发表时间：2013-03-01

发表刊物：JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

收录刊物：SCIE

卷号：12

期号：2

ISSN号：0219-6336

关键字：Stereodynamics; PES; QCT; product rotational polarization

摘要：A new London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) is employed in this work to study the stereo properties for the abstraction reaction of hydrogen with methane at its rovibrationally ground state using the quasiclassical trajectory method (QCT). A "quasitriatomic" approximation is used to treat the CD3 group of CD4 as a pseudoatom. The calculated excitation function of the title reaction can give a good agreement to most experimental and theoretical data at collision energies (E-c = 1.5 similar to 2.5 eV). Further investigation of the product HD in reaction H + CD4 (v = 0; j = 0) -> HD + CD3 and D + CH4 (v = 0; j = 0) -> HD + CH3 shows the dependence of the product rotational polarization on collision energies and mass factor, but P(theta(r)) is not sensitive to both the collision energies and the mass factor.