中国物理B ›› 2004, Vol. 13 ›› Issue (8): 1259-1262.doi: 10.1088/1009-1963/13/8/013
白玉林1, 杨向东1, 陈向荣2, 王海燕2, 周晓林3
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
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).
中图分类号: (Intermolecular and atom-molecule potentials and forces)