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Chinese Physics, 2004, Vol. 13(8): 1259-1262    DOI: 10.1088/1009-1963/13/8/013
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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
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
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).
Keywords:  intermolecular interaction potential      LDA      Methane-argon complex  
Received:  27 August 2003      Revised:  09 December 2003      Accepted manuscript online: 
PACS:  34.20.Gj (Intermolecular and atom-molecule potentials and forces)  
  31.15.Ew  
  33.15.Dj (Interatomic distances and angles)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10274055).

Cite this article: 

Bai Yu-Lin (白玉林), Chen Xiang-Rong (陈向荣), Zhou Xiao-Lin (周晓林), Yang Xiang-Dong (杨向东), Wang Hai-Yan (王海燕) Intermolecular interaction potentials of methane-argon complex calculated using LDA approaches 2004 Chinese Physics 13 1259

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