A full-dimensional analytical potential energy surface for the F+CH4→HF+CH3 reaction

doi:10.1088/1674-1056/22/6/063102

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 63102-063102.doi: 10.1088/1674-1056/22/6/063102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

A full-dimensional analytical potential energy surface for the F+CH₄→HF+CH₃ reaction

杨传路, 王美山, 刘文旺, 张志红, 马晓光

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

收稿日期:2012-10-17 修回日期:2012-11-28 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 10974078).

A full-dimensional analytical potential energy surface for the F+CH₄→HF+CH₃ reaction

Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Liu Wen-Wang (刘文旺), Zhang Zhi-Hong (张志红), Ma Xiao-Guang (马晓光)

School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China

Received:2012-10-17 Revised:2012-11-28 Online:2013-05-01 Published:2013-05-01
Contact: Yang Chuan-Lu E-mail:scuycl@gmail.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11174117 and 10974078).

摘要/Abstract

摘要： A full-dimensional analytical potential energy surface (APES) for the F+CH₄→HF +CH₃ reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H₂, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.

关键词: analytical potential energy surface, least square fitting method, UCCSD(T), F+CH₄→HF+CH₃ reaction

Abstract: A full-dimensional analytical potential energy surface (APES) for the F+CH₄→HF +CH₃ reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H₂, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations.

Key words: analytical potential energy surface, least square fitting method, UCCSD(T), F+CH₄→HF+CH₃ reaction

中图分类号: (Potential energy surfaces)

31.50.-x

31.50.Bc (Potential energy surfaces for ground electronic states) 82.20.Kh (Potential energy surfaces for chemical reactions)

杨传路, 王美山, 刘文旺, 张志红, 马晓光. A full-dimensional analytical potential energy surface for the F+CH₄→HF+CH₃ reaction[J]. 中国物理B, 2013, 22(6): 63102-063102.

Yang Chuan-Lu (杨传路), Wang Mei-Shan (王美山), Liu Wen-Wang (刘文旺), Zhang Zhi-Hong (张志红), Ma Xiao-Guang (马晓光). A full-dimensional analytical potential energy surface for the F+CH₄→HF+CH₃ reaction[J]. Chin. Phys. B, 2013, 22(6): 63102-063102.

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A full-dimensional analytical potential energy surface for the F+CH₄→HF+CH₃ reaction

A full-dimensional analytical potential energy surface for the F+CH₄→HF+CH₃ reaction

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