电荷对VFn±(n=0,1,2)双原子分子离子光谱与分析势能函数的影响

摘要

用密度泛函B3LYP/6-311++g(d,p)方法对VFn±(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,其基态电子态分别为5Ⅱ(VF),4Σ(VF+),4∑(VF-),3∑(VP2+),5∑(VF2-),其中2价离子的势能函数曲线明显呈“火山口”型,属于亚稳态分子离子,用8参数Murrell - Sorbic势拟合2价亚稳态双原子分子离子势能函数得到的拟合曲线与势能扫描点符合得非常好,而4参数Murrell - Sorbie势对2价离子的拟合与势能扫描点有较大的差距.%The potential energy functions and spectrum constants of VF=±(n=0,l,2) have been analyzed by the density functional method (B3LYP/6 -311 + + g( d, p)). The results show that all of them can exist stably. Their ground electronic states are 5Ⅱ( VF) , 4.Σ( VF+ ) , 4Σ( VF- ) , Σ( VF2+ ) and Σ( VF2- ). Among them, the potential energy curves of VF2± have the form of avolcanic crater. The molecules of VF2 ± are in meta-stable states. All potential energy curves have been fitted with the eight-parameter Murrell-Sorbie functions. It has been found that the fitting curves of the meta-stable ions VF2± are well in accordance with their potential energy curves. However, the four-parameter Murrell-Sorbie functions are not suitable for VF2#. At the same time, the effect of charge on the potential energy functions and energy levels have also been discussed.