VH_2分子的结构与势能函数(英文)

Structure and Analytical Potential Energy Function for the Ground State of VH2 Molecule

从VH2分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(X4B2)分子稳定构型的平衡核间距Re=0.172 9 nm,∠HVH=124.341 4°,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分子的结构.

From the electronic state and dissociation limit of the ground state of VH2 molecule, using B3PW91 method, SVP basis set was applied into V atom, 6 -311 ＋ ＋ G basis set was applied into H atom. So a stable structure of VII2 （XnB2） molecule was obtained. The equilibrium geometry of the molecular structure was Re =0. 1729nm,∠HVH = 124. 3414°, at the same time, the vibrational frequency were figured out. By using many-body expansion theory, the analytical potential energy function of VH2 molecule at ground state was also obtained. The potential energy surface precisely represented the equilibrium structure of VH2 （ C2v ）. The char- acteristic of the static state of reactive potential energy surface was discussed based on the potential energy function contours, and the structure of the VH2 molecule was also explained in the light of the hybrid orbital theory.