四川大学学报（自然科学版）2012，Vol.49Issue(2)：402-408,7.DOI:10.3969/j.issn.0490-6756.2012.02.027
V2分子的解析势能函数和Vn(n=2～4)分子的自旋极化效应
Analytical potential energy function of V2molecule and spin polarization effect of Vn (n =2 ～ 4) molecules
摘要
Abstract
The research is focused on the equilibrium geometry and energy of the ground state V2molecule based on the density function method BLYP with the basis set DZVP-GGA, the computational PEC is fitted to analytical potential energy functions using the 9-parameter Murrell-Sorbie function, the force constants and spectrum data are obtained according to fitted parameters. On that basis, spin polarization effect of the Va(n = 2~4) molecules have been studied. Results show that ground electronic states of V2, V3 molecules are X3Σ-s , X4A1 respectively, which exist spin polarization effect, the ground electronic state of V4molecules is X1Ag, which don't exist spin polarization effect.关键词
Vn(n=2～4)/自旋极化/密度泛函理论/势能函数Key words
VB(n=2~4), spin polarization, density functional theory, potential energy function分类
数理科学引用本文复制引用
巨姣,张莉,蒋刚,万明杰,黄多辉,朱正和..V2分子的解析势能函数和Vn(n=2～4)分子的自旋极化效应[J].四川大学学报（自然科学版）,2012,49(2):402-408,7.基金项目
中央高校基本科研业务费(2010SCU21023) （2010SCU21023）
