BeO分子X^1Σ^+,a^3Π和b^3Σ^+电子态的光谱性质  

Spectroscopic Properties of X^1Σ+,a^3Π and b^3Σ^+ Electronic States of BeO

作　　者：刘慧[1] 胡雪惠[1] 张东玲[1] 仓玉平 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳464000

出　　处：《信阳师范学院学报（自然科学版）》2015年第1期47-52,共6页Journal of Xinyang Normal University(Natural Science Edition)

基　　金：国家自然科学基金项目(61077073);河南省科技计划项目(142300410201);河南省科学技术研究重点项目(14B140023)

摘　　要：使用内收缩多参考组态相互作用方法和相关一致基aug-cc-p Vn Z(n=Q,5)对Be O分子的光谱性质开展研究.计算了Be O分子X1Σ+,a3Π和b3Σ+态的势能曲线,并将3个态的能量外推至完全基组极限.对分子能量进行相对论效应及核价相关效应修正计算.相对论修正计算采用cc-p V5Z相对论收缩基,核价相关修正计算使用的基组是aug-cc-p CVQZ基.拟合能量修正的外推势能曲线,得到3个态的光谱常数(Te,Re,ωe,ωexe,Be,αe和De).这些结果与实验结果符合很好.详细讨论了基组、核价相关修正和相对论修正对Be O分子的能量及光谱常数的影响.通过求解双原子分子核运动的振-转Schrdinger方程,找到了J=0时Be O分子3个态的全部振动态及与每一振动态对应的振动能级和惯性转动常数等分子常数.它们与实验结果一致.The highly accurate internally contracted multireference configuration interaction method with the David -son modification （MRCI＋Q） was employed to calculate the potential energy curves （PECs） of the X1Σ＋, a3Πand b3Σ＋electronic states of the BeO molecule.The Dunning’s correlation-consistent basis sets, aug-cc-pV5Z and aug-cc-pVQZ, were used.The effects on the PEC by the core-valence correlation and relativistic corrections were taken into account .The relativistic correction calculations were made using the third-order Douglas-Kroll Hamiltonian approxima-tion at the level of a cc-pV5Z-DK basis set.The core-valence correlation corrections were calculated with an aug-cc-pCVQZ basis set.With the PECs obtained, the spectroscopic parameters （Te, Re,ωe,ωexe, Be,αe and De） of each state were determined .On the whole , the most accurate spectroscopic parameters of BeO molecule were determined . Based on these PECs , the whole vibrational states of each state of the non-rotating BeO molecule were computed by nu-merically solving the radial Schr？dinger equation of nuclear motion .The vibrational levels and inertial rotation constants were determined when J =0.Comparison with the available experimental data and other theories showed that the pres -ent spectroscopic parameters and molecular constants were more accurate and complete .

关 键 词：势能曲线 光谱常数 总能量外推 各种修正 

分 类 号：O561.3[理学—原子与分子物理]