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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 VOn±(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.
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Keywords:
- molecular ions /
- density functional theory /
- potential energy function /
- energy level
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