Theoretical investigation on the low-lying electronic states of beryllium antimonide

被引:12
作者
Wang, Ning [1 ]
Wan, Ming-Jie [2 ]
Zhang, Chuan-Zhao [1 ]
Jin, Yuan-Yuan [1 ]
Zhang, Wei-Bin [1 ]
Chen, Shan-Jun [1 ]
Li, Song [1 ]
机构
[1] Yangtze Univ, Sch Phys & Optoelect Engn, Nanhuan Rd 1, Jingzhou, Peoples R China
[2] Yibin Univ, Computat Phys Key Lab Sichuan Prov, Yibin, Peoples R China
基金
中国国家自然科学基金;
关键词
Beryllium antimonide; Ab initio calculations; Electronic structure; Spectroscopic constants; Spin-orbit couplings; AB-INITIO; NEUTRON SOURCE; MOLECULE; CATION; BEN;
D O I
10.1016/j.saa.2018.09.056
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
The Lambda-S electronic states with respect to the lowest four dissociation limits of BeSb are investigated theoretically on the icMRCI + Qlevel employing basis set of quintuple-zeta quality. The geometrical parameters, potential energy curves, vibrational energy levels, spectroscopic constants for the twelve Lambda - S states are obtained, analyzed and compared with those of the Beryllium-VA group diatomic family species where data are available. The permanent dipole moments, transition dipole moments, Einstein emission coefficients, radiative lifetimes and Franck-Condon factors for interested Lambda - S states are also derived. Further assessments of the spin-orbit coupling effect are performed for states associated with the first two dissociation asymptotes of BeSb. Four Lambda - S states split into seven Omega states, and some of the PECs are distorted significantly through the spin-orbit coupling effect, which is similar to its isovalent diatomics BeAs. In consideration of potential risks of manipulating beryllium-containing species directly, the information associated with molecular structures, spectroscopic parameters as well as transition properties that provide in this paper is anticipated to serve as guidelines for further researches of BeSb. (C) 2018 Elsevier B.V. All rights reserved.
引用
收藏
页码:124 / 130
页数:7
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