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Indexed by:期刊论文

Date of Publication:2013-03-01

Journal:JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Included Journals:SCIE

Volume:12

Issue:2

ISSN No.:0219-6336

Key Words:Stereodynamics; PES; QCT; product rotational polarization

Abstract: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.