稀有气体二聚体解析势能函数的高精度拟合  

High-precision fitting of analytical potential energy function of noble gas dimers

作　　者：王裕平 王涛玉 李莹莹 陈钰竹 林哲民 WANG Yu-Ping;WANG Tao-Yu;LI Ying-Ying;CHEN Yu-Zhu;LIN Zhe-Min(The Key Laboratory of Drug Molecular Design,Department of Chemical Engineering,Guizhou Vocational Institute of Technology,Qiannan 558000,Chian)

机构地区：[1]贵州应用技术职业学院化学工程系药物分子设计重点实验室,黔南558000

出　　处：《原子与分子物理学报》2021年第2期38-42,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(21767005);贵州省科技计划项目(黔科合平台人才[2017] 5788号)。

摘　　要：原子间相互作用势的计算是原子分子物理研究领域的重要组成部分,它的精确计算为新型材料的研究奠定了理论基础;同时也为密度泛函等方法的评价、测试提供了标准对比数据.本文首先以最近所发表的Ng D×15基准集为基础,在相同的计算方法下补充了其它点的一系列数据;以此为标准利用最小二乘法对He_(2)—Rn_(2)体系的相互作用势函数进行了拟合;从而得到了高精度全部同核稀有气体二聚体相互作用势函数的解析式.同时以CCSD(T)/aug-cc-p V5Z-{6s6p6d3f2g1h}计算结果为标准与Gordon的MGCD84数据库中现有He2-Kr2体系的相互作用势数据进行了比较;总体发现本文的计算精度是非常高的,也证明了拟合结果的可靠性;并且给出了目前量子化学方法难以计算的近核区相互作用势数值.As an important part in the research field of atomic and molecular physics,the accurate calculation of the interatomic interaction potential not only lays the theoretical foundation for the research of new materials but also provides standard comparative data for the evaluation and testing of methods such as density functional theory(DFT) method.Based on the NgD × 15 benchmark set published recently,this article first supplements a series of data at other points under the same calculation method.Based on this standard,the interaction potential functions of He_(2)-Rn_(2) system are fitted by using the least squares method to get the analysis formulas of interaction potential functions of all the homonuclear noble gas dimers in high accuracy.At the same time,the calculation results of CCSD(T)/aug-cc-pV5 Z-{ 6 s6 p6 d3 f2 g1 h} are taken as the standard for comparing with the existing data of He2-Kr2 system in Gordon’s MGCD84 database;In general,it is found that,the calculation accuracy in this article is very high,and the reliability of the fitting results is also proven.In addition,it is hard to calculate the interaction energy functions near nucleus by using current quantum chemistry methods.

关 键 词：原子间相互作用势 稀有气体二聚体 Ng D×15基准集 CCSD(T) MGCD84数据库 

分 类 号：O641[理学—物理化学]