SbS电子基态及激发态势能曲线和振动能级的理论研究  

Theoretical study of potential energy curves and vibrational levels of low-lying electronic states of SbS

作　　者：王新宇 王艺霖 石虔韩 汪庆龙 于洪洋 金园园 李松 Wang Xin-Yu;Wang Yi-Lin;Shi Qian-Han;Wang Qing-Long;Yu Hong-Yang;Jin Yuan-Yuan;Li Song(School of Physics and Optoelectronic Engineering,Yangtze University,Jingzhou 434023,China)

机构地区：[1]长江大学物理与光电工程学院,荆州434023

出　　处：《物理学报》2022年第2期41-51,共11页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11804031)资助的课题。

摘　　要：运用多参考组态相互作用(MRCI+Q)方法,对硫化锑(SbS)能量最低的3个?-S离解极限的所有电子态以及考虑自旋-轨道耦合效应后分裂所得的Ω态进行了计算.得到27个?-S电子态及能量最低的12个Ω态的电子结构、光谱常数和振动能级等信息.Sb原子和S原子能级的计算值与实验值相符很好.分析表明自旋-轨道耦合效应对光谱常数与振动能级的影响总体上并不显著.对X(3/2)→X(1/2),2(1/2)→X(1/2),4(1/2)→X(1/2),5(1/2)→X(1/2)及6(1/2)→X(1/2)跃迁的振动光谱进行了模拟与分析,其中X(3/2)→X(1/2)谱带位于中红外波段,其他谱带均位于可见光波段.此外,对氮族元素硫化物的电子态进行了验证计算,计算结果与已有实验结果吻合较好,体现了同族元素代换后相关物性的渐变规律性.In this paper,highly correlated ab initio calculations are performed for accurately determining the electronic structures and spectroscopic features of the L-S andΩlow-lying electronic states of SbS.The potential energy curves for 27 L-S states of the first three dissociation asymptotes are constructed.Spectroscopic constants and vibrational states for all bound states are well determined.The calculated atomic states for both atoms are consistent with experimental data quite well.Several low-lyingΩelectronic states are also investigated,and their respective spectroscopic constants and vibrational states are obtained and compared with those of corresponding L-S states,which indicates that the spin-orbit coupling effect gives rise to a minor influence on the electronic states of SbS.To verify our computational accuracy,the additional calculations for the low-lying electronic states of PS,AsS and BiS are also carried out.Our derived results are in reasonable agreement with available experimental data.In addition,vibrational spectra from the excitedΩstates to the ground state of SbS are simulated,including bands of X(3/2)→X(1/2),2(1/2)→X(1/2),4(1/2)→X(1/2),5(1/2)→X(1/2)and 6(1/2)→X(1/2).The X(3/2)→X(1/2)band is found in the mid-infrared region,while the others are located in the visible region.The predictive results provided in this paper are expected to serve as a guideline for further researches,such as assisting laboratorial detections and analyzing observed spectrum of SbS.

关 键 词：SBS 电子结构 自旋-轨道耦合效应 光谱常数 

分 类 号：O469[理学—凝聚态物理]