CO在外电场下的分子特性和势能函数研究
DOI:
作者:
作者单位:

作者简介:

通讯作者:

中图分类号:

O521.2

基金项目:

国家自然科学基金,其它


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

Fund Project:

  • 摘要
  • |
  • 图/表
  • |
  • 访问统计
  • |
  • 参考文献
  • |
  • 相似文献
  • |
  • 引证文献
  • |
  • 资源附件
  • |
  • 文章评论
    摘要:

    以Aug-cc-pvtz为基组,选用B3LYP方法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。选用相同的方法和基组计算了不同外电场下CO分子进行单点势能值,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。

    Abstract:

    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 length is in excellent agreement with the experimental results. The bond lengths are proved to be increasing and harmonic frequencies are proved to be decreasing, the total energy is found be first decreasing, and then increasing, with the variation of external field, and the dipole moments are detected to be increasing (Numerical results) with the variation of reverse external field. The potential energy curves of CO molecule under different external fields are also obtained by DFT(B3LYP) method with Aug-cc-pvtz basis set. The potential energy function without external electric field is fitted by Morse potential. It is found that the fitting parameters are good agreement with experimental values. The potential energy curves without external electric field is smaller than with external electric field.

    参考文献
    相似文献
    引证文献
引用本文

引用本文格式: 吴永刚,罗娅,令狐荣锋. CO在外电场下的分子特性和势能函数研究[J]. 四川大学学报: 自然科学版, 2017, 54: 1007.

复制
分享
文章指标
  • 点击次数:
  • 下载次数:
  • HTML阅读次数:
  • 引用次数:
历史
  • 收稿日期:2016-12-27
  • 最后修改日期:2017-02-05
  • 录用日期:2017-02-08
  • 在线发布日期: 2017-09-27
  • 出版日期: