BeB^(+)离子基态及激发态的势能函数与跃迁性质  

Potential Energy Curves and Transition Properties for the Ground and Excited States of BeB^(+)Cation

作　　者：袁娣[1,2] 万明杰[1,2] 黄多辉 YUAN Di;WANG Mingjie;HUANG Duohui(Computational Physics Key Laboratory of Sichuan Province,Yibin University,Yibin 644007,Sichaun;Department of Physics and Electronic Engineering,Yibin University,Yibin 644007,Sichaun)

机构地区：[1]宜宾学院计算物理四川省高校重点实验室,四川宜宾644007 [2]宜宾学院物理与电子工程学院,四川宜宾644007

出　　处：《四川师范大学学报（自然科学版）》2021年第2期251-256,共6页Journal of Sichuan Normal University（Natural Science）

基　　金：国家自然科学基金青年基金(11704329);宜宾学院计算物理四川省高等学校重点实验室开放课题基金(JSWL2018KFZ03)

摘　　要：利用Davidson修正及高精度的多组态相互作用方法,结合相关一致基组aug-cc-pV5Z计算BeB^+离子前3个离解通道Be(^1S_g)+B^+(^1S_g)、Be^+(^2S_g)+B(^2P_u)、Be(^3P_u)+B^+(^1S_g)对应的7个Λ-S态的势能曲线.采用M-S函数拟合得到每个电子态的光谱常数,并预测BeB^+离子的跃迁性质.计算结果为进一步研究BeB^+离子的实验提供了理论参数.In this paper,the potential energy curves(PECs)for seven electronic states relating to the Be(^1S_g)+B+(^1S_g),Be+(^2S_g)+B(^2P_u),and Be(^3P_u)+B+(^1S_g)dissociation channels of Be B+cation are obtained by using highly accurate multireference configuration interaction(MRCI)plus davidson correction.The correlation consistent basis group aug-cc-pV5Z are used in PEC calculations for theΛ-S states of Be B+cation,the spectroscopic constants of each electron state are obtained by M-S function fitting,and the transition properties of Be B+cation are predicted.The calculated results provide theoretical parameters for the further study of the Be B+experiment.

关 键 词：BeB^+ 势能曲线 光谱常数 跃迁性质 

分 类 号：O561.3[理学—原子与分子物理] O561.4[理学—物理]