AlF的X^1Σ^+,A^1Π和B^1Σ^+态的势能函数  

Potential energy functions for the electronic states X^1Σ^+,A^1Π and B^1Σ^+ of AlF

作　　者：罗文浪[1] 毛金文[1] 伍冬兰[1] 周玲玲[1] 谢安东[1] 

机构地区：[1]井冈山学院物理系,吉安343009

出　　处：《原子与分子物理学报》2006年第3期427-431,共5页Journal of Atomic and Molecular Physics

基　　金：江西省教育厅科技项目(2006261)

摘　　要：使用SAC/SAC-CI和D95++、6-311++g及D95(d)等基组,分别对AlF的基态X1Σ+、第一简并激发态A1Π和第二激发态B1Σ+的平衡结构和谐振频率进行了优化计算.对所有计算结果进行比较,得出D95(d)基组为最优基组;运用D95(d)基组和SAC方法对基态X1Σ+,SAC-CI方法对激发态A1Π和B1Σ+进行单点能扫描计算,并用正规方程组拟合Murrell-Sorbie函数,得到了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X1Σ+、A1Π和B1Σ+态相对应的光谱常数,结果与实验数据较为一致.The energies, equilibrium geometries and harmonic frequencies of the ground state X^1∑^＋, the first degenerate state A^1П and the second state B ^1∑^＋ of AIF have been calculated using SACSAC-CI method and D95 ＋ ＋, 6-311 ＋ ＋ g, and D95（d） basis sets. Comparing among the above-mentioned three basis sets, the conclusion is gained that the basis set D95 （d） is the most suitable for the energy calculation of AIF. The whole potential curves for these three electronic states are further scanned using SAC/D95（d） method for the ground state and SAC-CI/D95（d） methods for the excited states, then have a least square fitted to Murrell-Sorbie function, and last the spectroscopy constants are calculated, which are in better agreement with the experimental data. It is believed that Murrell-Sorbie function form and SAC/SAC-CI method are suitable not only for the ground state, but for the low-lying excited states as well.

关 键 词：分子结构与势能函数 激发态 Murzell—Sorbie函数 

分 类 号：O561.1[理学—原子与分子物理]