Ca-RG、Sr-RG与Hg-RG系统约化势的理论研究

Theoretical Study on the Reduced Potentials of Ca-RG, Sr-RG and Hg-RG Systems

为了补充和完善满壳层原子双原子分子间的vanderWaals势函数,针对Zn-RG和Cd-RG系统各分子的TT势参数的计算提出了新的思路和计算方法。结果表明,Ca-RG与Sr-RG系统的约化势曲线完全一致。假设Zn-RG和Cd-RG系统各双原子分子的vanderWaals势能曲线可以用TT势模型描述并且满足对应态原理,这些分子约化势分别与Hg-RG系统各分子的约化势共形来构建Zn-RG和Cd-RG系统各分子的vanderWaals势的计算方法是可行的,所得结果对更多体系的异核相互作用势计算方法的提出,今后势模型的研究以及组合规则的建立都具有一定的指导意义。

In order to replenish the van der Waals potential function between two closed shell atoms, the paper proposes a new method to calculate the TT potential parameters of Zn-RG and Cd-RG systems. The results show that the reduced potential curves of Ca-RG and Sr-RG systems are consistent with each other. It is assumed that the van der Waals potentials of Zn-RG and Cd-RG systems can be described by TT potential model, and it is feasible to construct the van der Waals potentials of Zn-RG and Cd-RG systems through reduced potentials of these molecules and those of Hg-RG system. The results are of instructive significance for bringing forth methods to calculate the hetero-nuclear interaction potentials of more systems, studying potential models and constructing combination rules.