摘要
本文从VH2+分子离子基态的电子状态及其离解极限出发,采用B3PW91的方法,对V原子采用SVP基组,对H原子采用6-311 ++G基组优化出VH2+(X3A2)分子离子稳定构型的平衡核间距Re=0 .1631 nm,∠HVH =112 .3858°,同时计算出振动频率,并使用多体项展式理论方法,导出了基态VH2+分子离子的分析势能函数,该势能表面准确地再现了VH2+(C2v)平衡结构,然后根据势能函数等值图讨论了反应势能面的静态特征,并利用杂化轨道理论解释了VH2+分子离子的结构.
From the electronic states and dissociative limits of the ground state of VH^＋2 molecule ions, using B3PW91 method, we apply SVP basis set to V atom, 6-311 ＋ ＋ G basis set to H atom and get a stable structure of VH^＋2（X^3A2） molecule ions. The equilibrium geometry of the molecular structure is Re = 0.1631 nm,∠HVH= 112.3858^＊. At the same time, we calculate the vibrational frequency. Using many-body expansion method, we get the analytical potential energy function of VH^＋2 molecule ions at ground state. The potential energy surface precisely represents the equilibrium structure of VH^＋2（C2v） structure. The static state of reactive potential energy surface is discussed according to the potential energy function contours, and the structure of the VH^＋2 molecule ions is also explained by the hybrid orbital theory.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2007年第5期1110-1114,共5页
Journal of Atomic and Molecular Physics
基金
四川省应用基础项目(05JY029-126)
关键词
原子与分子物理
分子离子结构与势能函数
从头计算
VH^+2
atomic and molecular physics, molecule ions structure and potential energy function, ab initio,VH^＋2
