四川师范大学学报（自然科学版）2012，Vol.35Issue(2)：258-262,5.DOI:10.3969/j.issn.1001-8395.2012.02.025
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
Study on Potential Energy Functions and Spectrum Constants of VFn±( n =0,1,2 )
摘要
Abstract
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.关键词
分子离子/VFn±(n=0,1,2)/密度泛函理论/势能函数/能级Key words
molecular ions/VFn± (n =0,1,2) /density functional theory/potential energy function/energy level分类
数理科学引用本文复制引用
王玲,马双英,郭川,曹勇,谌晓洪..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[J].四川师范大学学报（自然科学版）,2012,35(2):258-262,5.基金项目
四川省科技厅科技支撑计划(2009GZ0237)资助项目 （2009GZ0237）
