多参考组态相互作用方法研究BS^+离子的势能曲线和光谱性质  

Multi-reference calculations on the potential energy curves and spectroscopic properties of the low-lying excited states of BS^+

作　　者：高雪艳[1] 尤凯[1] 张晓美[1] 刘彦磊[1] 刘玉芳[1] 

机构地区：[1]河南师范大学,物理与电子工程学院,新乡453007

出　　处：《物理学报》2013年第23期133-138,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11274096);河南省创新型科技人才队伍建设工程(批准号:124200510013)资助的课题~~

摘　　要：利用量子化学从头计算方法MRCI+Q在AVQZ级别上对BS+离子进行了研究.通过计算得到了与BS+离解极限B+(1Sg)+S(3Pg)和B+(1Sg)+S(1D)对应的5个Λ-S态,确认了BS+离子的基态为X3Π电子态,而第一激发态1Σ+的激发能T e仅仅为564.53 cm 1.首次纳入的旋轨耦合效应(SOC)使得BS+的5个Λ-S态分裂成为9个态,原有的两个离解极限分裂为B+(1S0)+S(3P2),B+(1S0)+S(3P1),B+(1S0)+(3P1)以及B+(1S0)+S(1D2).在考虑自旋轨道耦合效应之后,态的基态为X2态.通过势能曲线(PECs)可以发现所得到的Λ-S态和态均为束缚态,利用LEVEL8.0程序拟合得到了对应电子态的光谱常数,这些结果可以为实验和理论方面进一步研究BS+的光谱性质提供准确的电子结构信息.The high-level quantum chemistry ab initio multi-reference configuration interaction method （MRCI） with reasonable aug-cc-p VQZ basis sets is used to calculate the potential energy curves of 5 Λ-S states of BS＋ radical related to the dissociation limit B＋（1Sg）＋S（3Pg） and B＋（1Sg）＋S（1D）, where the ground state of X3∏ is determined. The spin-orbit interaction is firstly considered, which makes the calculated 5 Λ-S states split in to 9 Ω states. Calculated results show that avoided crossing rule exists between the Ω states of the same symmetry. Analysis of electronic structures of Λ-S states shows that the Λ-S electronic states are multi-configuration in nature. Then the spectroscopic constants of the bound Λ-S and Ω states are obtained by solving the radial Schr？dinger equation. All of these data will provide accurate information of the electron structure for further research on BS＋ in theory and experiment.

关 键 词：势能曲线 光谱参数 多参考组态相互作用方法 Davidson修正(+Q) 

分 类 号：O561.1[理学—原子与分子物理]