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VOn±(n=0,1,2)的势能函数与光谱常数研究
引用本文:杜 泉,王 玲,谌晓洪,高 涛.VOn±(n=0,1,2)的势能函数与光谱常数研究[J].物理学报,2006,55(12):6308-6314.
作者姓名:杜 泉  王 玲  谌晓洪  高 涛
作者单位:(1)四川大学原子与分子物理研究所,成都 610065; (2)西华大学应用化学研究所,成都 610039; (3)西华大学应用物理研究所,成都 610039; (4)西华大学应用物理研究所,成都 610039;四川大学原子与分子物理研究所,成都 610065
基金项目:国家自然科学基金(批准号:10376022)和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. 关键词: 分子离子 密度泛函理论 势能函数 能级

关 键 词:分子离子  密度泛函理论  势能函数  能级
文章编号:1000-3290/2006/55(12)/6308-07
收稿时间:11 11 2005 12:00AM
修稿时间:6/6/2006 12:00:00 AM

Study on potential energy functions and spectrum constants of VO(n=0,1,2)
Du Quan,Wang Ling,Shen Xiao-Hong and Gao Tao.Study on potential energy functions and spectrum constants of VO(n=0,1,2)[J].Acta Physica Sinica,2006,55(12):6308-6314.
Authors:Du Quan  Wang Ling  Shen Xiao-Hong and Gao Tao
Abstract:The potential energy functions and spectrum constants of VO(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 (Lanl2dz). The results show that all of them can exist stably. Their ground electronic states are 4Σ (VO2-), 3Σ (VO-), 4Σ(VO), 3Σ(VO+) and 2Σ(VO2+). Among them, the potential energy curves of VO2+ and VO2- have the form of a volcanic crater. The molecules of VO2+ and VO2- are in meta-stable states. The potential energy curves of VO2+ and VO2- have been fitted with the seven-parameter Murell-Sorbie functions. It has been found that the fitting cures of the meta-stable ions VO2+ and VO2- are well in accordance with their potential energy curves. However, the four-parameter Murell-Sorbie functions are not suitable for VO2+ and VO2-. At the same time, the effect of charge on the potential energy functions and energy levels have been discussed.
Keywords:molecular ions  density functional theory  potential energy function  energy level
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