V_2分子的解析势能函数和V_n(n=2～4)分子的自旋极化效应

Analytical potential energy function of V_2molecule and spin polarization effect of V_n(n=2～4) molecules

基于密度泛函BLYP方法,使用DZVP-GGA基组,研究了V_2分子的基态平衡几何结构和能量,并拟合得到了V_2基态分子的九参数Murrell-Sorbie解析势能函数,根据拟合的参数值导出其力常数和光谱数据.在此基础上,研究了V_n(n=2～4)分子的自旋极化效应.计算结果表明:V_2,V_3的基态电子状态分别是X^3∑_g^-,X^4A_1,存在自旋极化效应,V_4分子的基态电子状态为X^1A_g,不存在自旋极化效应.

The research is focused on the equilibrium geometry and energy of the ground state V2 mole- cule based on the density function method BLYP with the basis set DZVPGGA, the computational PEC is fitted to analytical potential energy functions using the 9-parameter MurrellSorbie function, the force constants and spectrum data are obtained according to fitted parameters. On that basis, spin polarization effect of the V. （n=2-4） molecules have been studied. Results show that ground electronic states of V2, V3 molecules are X^3 , X^4A_1 respectively, which exist spin polarization effect, the ground elec- tronic state of V4molecules is X^1A_g, which don＇t exist spin polarization effect.