Theoretical investigation of excited dipole bound states of alkali-containing diatomic anions  

作　　者：连艺 肖利丹 边丽丽 徐海峰 闫冰 Yi Lian;Lidan Xiao;Lili Bian;Hai-Feng Xu;Bing Yan(Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China)

机构地区：[1]Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics B》2024年第5期389-393,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.12274178 and 12174148);Support of High Performance Computing Center of Jilin University;the high-performance computing cluster Tiger@IAMP。

摘　　要：Information about electronic excited states of molecular anions plays an important role in investigating electron attachment and detachment processes.Here we present a high-level theoretical study of the electronic structures of 12 alkali-metal-containing diatomic anions MX-(MX = LiH,LiF,LiCl,NaF,NaCl,NaBr,RbCl,KCl,KBr,RbI,KI and CsI).The equation-of-motion electron-attachment coupled-cluster singles and doubles(EOM-EA-CCSD) method is used to calculate the electron binding energies(EBEs) of 10 electronic excited states of each of the 12 molecule anions.With addition of different s-/p-/d-type diffusion functions in the basis set,we have identified possible excited dipole bound states(DBSs) of each anion.With the investigation of EBEs on the 12 MXs with dipole moment(DM) up to 12.1 D,we evaluate the dependence of the number of anionic excited DBSs on molecular DM.The results indicate that there are at least two or three DBSs of anions with a molecular DM larger than 7 D and a molecule with DM > 10 D can sustain a π-DBS of the anion.Our study has some implications for the excited DBS electronic states of alkali-metal-containing diatomic molecules.

关 键 词：ANIONS dipole bound states alkali-metal-containing diatomic molecules 

分 类 号：O562[理学—原子与分子物理]