T_2分子X^1Σ_g^+,B^1Σ_u^+和C^1Π_u态的势能函数  

Analytical potential energy functions for the electronic states X^1Σ_g^+,B^1Σ_u^+ and C^1Π_u of molecule T_2

作　　者：张霭云[1] 周玲玲[1] 谢安东[1] 

机构地区：[1]井冈山大学物理系,江西吉安343009

出　　处：《云南大学学报（自然科学版）》2008年第2期175-179,共5页Journal of Yunnan University(Natural Sciences Edition)

基　　金：江西省教育厅科技项目资助(2007326);江西省科技计划指导性项目资助(200621)

摘　　要：使用SAC/SAC-CI和D95++**,6-311++g**及cc-PVTZ基组,分别对T2分子的基态X1Σg+、第2激发态B1Σu+和第3简并激发态C1Πu的平衡结构和谐振频率进行优化计算.对所有计算结果进行比较,得出cc-PVTZ基组为最优基组.运用cc-PVTZ基组和SAC方法对基态X1Σg+,SAC-CI方法对激发态B1Σu+和CuΠ进行单点能扫描计算,并用正规方程组拟合Murrell-Sorbie函数,得到相应电子态的势能函数解析式,由得到的势能函数计算了与X1Σg+,B1Σu+和C1Πu态相对应的光谱常数,结果与实验数据吻合.The energies,equilibrium geometries and harmonic frequencies of the ground state X1Σg ＋ ,the second state B 1Σ u ＋ and the third degenerate state C ^1Π u of molecule T 2 have been calculated using the method Group Sum of Operators of SAC/SAC-CI with the basis sets D95＋＋＊＊,6-311＋＋g＊＊ and cc-PVTZ.Comparing the three basis sets above mentioned,the conclusion was gained that the basis set cc-PVTZ was the most suitable for the energy calculation of molecule T 2.The whole potential curves for these three electronic states were further scanned adopting SAC/cc-PVTZ method for the ground state and SAC-CI/cc-PVTZ method for the excited states,then a least square was fitted to Murrell-Sorbie function,and last the spectroscopy constants were calculated,which are in better agreement with the experimental data.It was believed that Murrell-Sorbie function form and SAC/SAC-CI method were suitable not only for the ground state,but also the low-lying excited states.

关 键 词：分子结构与势能函数 激发态 MURRELL-SORBIE函数 

分 类 号：O561.1[理学—原子与分子物理]