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
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
