Molecular multipoles and (hyper) polarizabilities from the Buckingham expansion:revisited  

作　　者：Houxian Chen Menglin Liu Tianying Yan 

机构地区：[1]Institute of New Energy Material Chemistry,School of Materials Science and Engineering,National Institute for Advanced Materials,Nankai University,Tianjin 300350,China

出　　处：《Communications in Theoretical Physics》2020年第7期81-98,共18页理论物理通讯（英文版）

基　　金：the National Natural Science Foundation of China(Grant Nos.21573112 and 21421001)。

摘　　要：The Buckingham expansion is important for understanding molecular multipoles and(hyper)polarizabilities.In this study,we give a complete derivation of the Buckingham expansion in the traced form using successive Taylor series.Based on the derivation results,a general Buckingham expansion in the traced form is proposed,from which highly accurate numerical calculations using the finite field method can be achieved.The transformations from the traced multipoles and multipole-multipole polarizabilities to the corresponding traceless counterparts are realized with an auxiliary traced electric field gradient.The applications of thefinite field method in this study show good agreements with previous theoretical calculations and experimental measurements.

关 键 词：Buckingham expansion MULTIPOLE (hyper)polarizability finite field method ab initio calculations 

分 类 号：O482.5[理学—固体物理]