| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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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 |
1Department of Physics, Dalian Jiaotong University, Dalian 116028
2Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
3Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012
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| Cite this article: |
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XIE Ting-Xian, ZHANG Ying-Ying, SHI Ying et al 2015 Chin. Phys. Lett. 32 098201 |
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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 (Ecol=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.
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Received: 04 April 2015
Published: 02 October 2015
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| PACS: |
82.20.Fd
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(Collision theories; trajectory models)
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82.20.Kh
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(Potential energy surfaces for chemical reactions)
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82.20.Pm
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(Rate constants, reaction cross sections, and activation energies)
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