VN^(n±)(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 VN^(n±)(n=0,1,2)

作　　者：袁丽[1,2] 谌晓洪[1,2] 杨勋[1] 

机构地区：[1]西华大学物理与化学学院 [2]西华大学先进计算研究中心

出　　处：《四川大学学报（自然科学版）》2011年第5期1121-1126,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：四川省科技厅科技支撑计划(2009GZ0237)

摘　　要：用密度泛函B3LYP/6-311++g(d,p)方法对VN^(n±)(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VN(~3△),VN^+(~2∑),VN^-(~2∑),VN^(2+)(~1∑),VN^(2-)(~3∑),其中2价离子的势能函数曲线明显呈"火山态"型,属于亚稳态分子离子,用八参数Murrell-Sorbie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吻合得非常好,而四参数Murrell-Sorbie势对2价离子的拟合曲线与势能扫描点有较大的差距.The potential energy functions and spectrum constants of VN^n±（n=0,1,2） have been ana- lyzed 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 VN （3△）, VN＋ （2∑）, VN- （2 ∑）, VN2＋ （1 ∑） 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 ions 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 VN^n±(n=0 1 2) 密度泛函理论 势能函数 能级 

分 类 号：O561.1[理学—原子与分子物理] O561.4[理学—物理]