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).
Received: 27 August 2003
Revised: 09 December 2003
Accepted manuscript online:
PACS:
34.20.Gj
(Intermolecular and atom-molecule potentials and forces)
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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