四川大学学报（自然科学版）2011，Vol.48Issue(5)：1121-1126,6.DOI:10.3969/j.issn.0490-6756.2011.05.026
VNn±(n=0,1,2)双原子分子离子光谱与分析势能函数研究
Study on potential energy functions and spectrum constants of VNn± (n——0,1,2)
摘要
Abstract
The potential energy functions and spectrum constants of VNπ± (n = 0, 1, 2) have been analyzed by the density functional method (B3LYP / 6 - 311 + + g (d, />)). The results show that all of them can exist stably. Their ground electronic states are VN (3 A), VN+ (2S), VN~ C 2), VN2+ 0 E) and VN2- (3∑). Among them, the potential energy curves of VN2± have the form of a volcanic crater. The molecules of VN2± 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 I-ons VN2± are well in accordance with their potential energy curves. However, the four-parameter Murrell-Sorbie functions are not suitable for VN2±. 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/VNn±(n=0,1,2)/密度泛函理论/势能函数/能级Key words
molecular ions/VNn± (w=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
袁丽,谌晓洪,杨勋..VNn±(n=0,1,2)双原子分子离子光谱与分析势能函数研究[J].四川大学学报（自然科学版）,2011,48(5):1121-1126,6.基金项目
四川省科技厅科技支撑计划(2009GZ0237) （2009GZ0237）
