摘要
利用基于密度泛函理论框架下的局域密度近似方法对Ne-CH4分子间的相互作用势进行了计算。发现:当Ne原子和CH4分子之间的距离约为5.8a.u.时,计算的势能曲线存在最小值,对应的势阱深度约为0.053eV。计算结果与实验值符合较好。
The intermolecular interactions potentials for Ne-CH_4 complex are calculated with local density approximation (LDA) methods in the frame of density functional theory (DFT). We have found that the calculated potentials have minimum when the distance between Ne and CH_4 is about 5.8 a.u. The corresponding depth of the potential is about 0.053 eV, which is good agreement with experimental data.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2004年第3期525-528,共4页
Journal of Atomic and Molecular Physics
基金
ResearchsupportedbytheEducationalFoundationofSichuanProvinceunderGrant(No.2003A077)andtheNationalNaturalScienceFoundationofChinaunderGrant(No .10 2 740 5 5 )
关键词
分子间相互作用势
局域密度近似
甲烷
惰性气体
Intermolecular interaction potentials
Local density approximation
Methane
Rare gas
