CO在外电场下的分子特性和势能函数研究  

Molecular character and potential energy function of CO under external electric field

作　　者：吴永刚 罗娅 令狐荣锋 

机构地区：[1]贵州师范学院物理与电子科学学院,贵阳550018

出　　处：《四川大学学报（自然科学版）》2017年第5期1007-1012,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(11364007);贵州省科学技术基金(黔科合J字[2013]2242);贵州省教育厅青年科技人才成长项目(黔教合KY字[2016]214);贵州师范学院校级项目(14YB008)

摘　　要：本文选用B3LYP方法,在Aug-cc-pvtz基组水平上研究了不同外电场下CO分子基态几何结构,电荷布居,偶极矩,振动频率和能量.结果表明优化的结构与实验符合较好,随电场增加,CO分子键长增加,振动频率减弱,能量先增大后减小.偶极矩在数值上随反向电场增加而增加.用相同的方法和基组计算了不同外电场下CO分子的单点势能值,采用Morse势模型对无电场下势能曲线进行拟合,得到的数值与实验吻合.在外电场作用下,单点势能值获得的势能曲线低于无电场时的势能曲线.The DFT（B3LYP） method with Aug-cc-pvtz basis set is used to investigate the equilibrium structures, atomic charge distributions, dipole moments, harmonic frequencies and total energies of CO molecule under different external electric fields. The results show that the bond lengths are in excellent agreement with the experimental results. The bond length is proved to be increasing and harmonic fre- quency is proved to be decreasing, the total energy is found be first decreasing, and then increasing, with the variation of external field, and the dipole moment is detected to be increasing （Numerical re- sults） with the variation of reverse external field. The potential energy curves of CO molecule under dif- ferent external fields are also obtained by DFT（B3LYP） method with Aug-cc-pvtz basis set. The poten- tial energy function without external electric field is fitted by Morse potential. It is found that the fitting parameters are in good agreement with experimental values. The potential energy curves without exter- nal electric field is smaller than that with external electric field.

关 键 词：CO分子 外电场 势能函数 

分 类 号：O561.3[理学—原子与分子物理]