中国物理B ›› 2004, Vol. 13 ›› Issue (8): 1259-1262.doi: 10.1088/1009-1963/13/8/013

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Intermolecular interaction potentials of methane－argon complex calculated using LDA approaches

白玉林1, 杨向东1, 陈向荣2, 王海燕2, 周晓林3   

  1. (1)Department of Electronic Information Science and Technology, Yibin University, Yibin 644000, China; Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; Department of Physics, Sichuan Normal University, Chengdu 610066, China
  • 收稿日期:2003-08-27 修回日期:2003-12-09 出版日期:2004-06-21 发布日期:2005-06-23
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10274055).

Intermolecular interaction potentials of methane－argon complex calculated using LDA approaches

Bai Yu-Lin (白玉林)ab, Chen Xiang-Rong (陈向荣)b, Zhou Xiao-Lin (周晓林)bc, Yang Xiang-Dong (杨向东)ab, Wang Hai-Yan (王海燕)b   

  1. a Department of Electronic Information Science and Technology, Yibin University, Yibin 644000, Chinab Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; c Department of Physics, Sichuan Normal University, Chengdu 610066, China
  • Received:2003-08-27 Revised:2003-12-09 Online:2004-06-21 Published:2005-06-23
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10274055).

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摘要： The intermolecular interaction potential for methane－argon complex is calculated by local density approximation (LDA) approaches. The calculated potential has a minimum when the intermolecular distance of methane－argon complex is 6.75 a.u.; the corresponding depth of the potential is 0.0163eV which has good agreement with experimental data. We also have made a nonlinear fitting of our results for the Lennard-Jones (12-6) potential function and obtain that V(R)=143794365.332/R^{12}-3032.093 / R^6 (R in a.u. and V(R) in eV).

关键词: intermolecular interaction potential, LDA, Methane-argon complex

Abstract: The intermolecular interaction potential for methane－argon complex is calculated by local density approximation (LDA) approaches. The calculated potential has a minimum when the intermolecular distance of methane－argon complex is 6.75 a.u.; the corresponding depth of the potential is 0.0163eV which has good agreement with experimental data. We also have made a nonlinear fitting of our results for the Lennard-Jones (12-6) potential function and obtain that $V(R)=143794365.332/R^{12}-3032.093 / R^6$ (R in a.u. and V(R) in eV).

Key words: intermolecular interaction potential, LDA, Methane-argon complex

中图分类号:  (Intermolecular and atom-molecule potentials and forces)

  • 34.20.Gj
33.15.Dj (Interatomic distances and angles)