Kr-Xe体系势能曲线和光谱研究  

Study of the Potential Energy Curve and Spectrum of the Kr-Xe Dimer

作　　者：汪凯[1] 牛梅[1] 陈侠[1] 胡小龙[1] 凤尔银[1] 

机构地区：[1]安徽师范大学物理与电子信息学院,安徽芜湖241000

出　　处：《安徽师范大学学报（自然科学版）》2009年第5期440-444,共5页Journal of Anhui Normal University(Natural Science)

基　　金：国家自然科学基金(10874001);安徽省自然科学基金(070416236)

摘　　要：采用超分子耦合簇CCSD(T)方法和有效核势aug-cc-PVXZ-PP(X=T,Q,5)基组,计算了Kr-Xe体系的相互作用势,并分别采用三种方案外推得到基底限值.不同基底和外推方法,势能曲线平衡位置在7.991-8.025a0,阱深在-158.42-153.24cm-1,计算了Kr-Xe体系振转能级和各同位素基振动态的纯转动跃迁频率,及相应的光谱常数,并与实验结果进行了比较.The interaction potential for the Kr-Xe dimer has been calculated by supermolecular and CCSD（T） approach with the basis sets of aug-cc-PVXZ-PP（X=T,Q,5）.The CBS-limit value has been extrapolated by three kinds of schemes.According to the basis sets and the extrapolation schemes,the equilibrium position of the potential energy curve locates at 7.991-8.025a0 and the potential well depth ranges from-158.42cm^-1 to-153.24cm^-1.The rovibrational levels,the spectrums of pure rotational transitions in the vibrational ground states of various isotopes and the corresponding spectroscopic constants of Ke- Xe have been calculated and compared with the available experimental estimates.

关 键 词：Kr-Xedimer CCSD(T) 势能曲线 束缚态能级 

分 类 号：O433.54[机械工程—光学工程]