Quasiclassical-Trajectory Investigation on the Isotopic Effect of H(D)+LiF→H(D)F+Li (v =0–4, j =0) Reaction
XIE Ting-Xian1** , ZHANG Ying-Ying2,3 , SHI Ying2,3** , JIN Ming-Xing2,3
1 Department of Physics, Dalian Jiaotong University, Dalian 1160282 Institute of Atomic and Molecular Physics, Jilin University, Changchun 1300123 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012
Abstract ：A quasi-classical trajectory (QCT) method is employed to investigate the scalar properties and vector correlations of H+LiF→HF+Li and D+LiF→DF+Li reactions. The collision energy (E col =4–25 kcal/mol) and vibrational excitation effects (v =0–4) are studied by using the Aguado–Paniagua2-potential energy surface (AP2-PES) [J. Chem. Phys. 107 (1997) 10085]. The reaction probability, cross section and rate constant are calculated, which demonstrate obvious energy and vibrational excitation dependences in the probability, cross section, and a high-temperature region of the rate constant. In addition, two product angular distributions P (θr ) and P (φr ) are calculated to facilitate a deeper insight into vector correlations. The H+LiF→HF+Li and D+LiF→DF+Li reactions reveal strong isotopic effects. Moreover, these scalar and vector results of both the reactions show sensitive behaviors to the changes of vibrational levels and the collision energy.
收稿日期: 2015-04-04
出版日期: 2015-10-02
:
82.20.Fd
(Collision theories; trajectory models)
82.20.Kh
(Potential energy surfaces for chemical reactions)
82.20.Pm
(Rate constants, reaction cross sections, and activation energies)
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