VO^(n±)(n=0,1,2)的势能函数与光谱常数研究  

Study on potential energy functions and spectrum constants of VO^(n±)(n=0,1,2)

作　　者：杜泉[1] 王玲[2] 谌晓洪[1] 高涛[3] 

机构地区：[1]西华大学应用物理研究所,成都610039 [2]西华大学应用化学研究所,成都610039 [3]四川大学原子与分子物理研究所,成都610065

出　　处：《物理学报》2006年第12期6308-6314,共7页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10376022);四川省教育厅自然科学基金重点项目(批准号:2005A195)资助的课题.~~

摘　　要：用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VOn±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析.结果表明它们都能稳定存在,其基态电子状态分别是:4Σ(VO2-),3Σ(VO-),4Σ(VO),3Σ(VO+)和2Σ(VO2+).其中VO2-和VO2+的势能函数曲线呈“火山口”型,属于亚稳态分子离子.用七参数Murell-Sorbie势拟合VO2-和VO2+分子亚稳态双原子分子离子势能函数,发现其拟合曲线与势能函数曲线符合得很好.同时,讨论了电荷对势能函数和能级的影响.The potential energy functions and spectrum constants of VO^n±（n=0,1,2） have been analyzed by the density functional method （B3LYP/6-311 ＋ ＋ G（d, p） and using the relativistic effective core potential （Lan12dz）. The results show that all of them can exist stably. Their ground electronic states are ^4∑ （VO^2- ）, ^3∑ （VO^-）, ^4∑（VO）, ^3∑（VO^＋ ） and ^2∑（VO^2＋ ）. Among them, the potential energy curves of VO^2＋ and VO^2- have the form of a volcanic crater. The molecules of VO^2＋ and VO^2- are in meta-stable states. The potential energy curves of VO^2＋ and VO^2- have been fitted with the seven-parameter Murell-Sorbie functions. It has been found that the fitting cures of the meta-stable ions VO^2＋ and VO^2- are well in accordance with their potential energy curves. However, the four-parameter Murell-Sorbie functions are not suitable for VO^2 ＋ and VO^2- . At the same time, the effect of charge on the potential energy functions and energy levels have been discussed.

关 键 词：分子离子 密度泛函理论 势能函数 能级 

分 类 号：O561.3[理学—原子与分子物理]