高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (2): 267.

• 研究论文 • 上一篇    下一篇

CH3F分子间相互作用的ab initio研究

胡宗超, 王一波   

  1. 贵州大学化学系, 贵阳 550025
  • 收稿日期:2000-10-16 出版日期:2002-02-24 发布日期:2002-02-24
  • 通讯作者: 王一波(1962年出生),男,教授,博士生导师,从事量子化学研究.E-mail:ybw@gzu.edu.cn E-mail:ybw@gzu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29763001);重大项目基金(批准号:29992590-1)资助

Ab initio Study on the Intermolecular Interaction of CH3F

HU Zong-Chao, WANG Yi-Bo   

  1. Department of Chemistry, Guizhou University, Guiyang 550025, China
  • Received:2000-10-16 Online:2002-02-24 Published:2002-02-24

PDF (PC)

摘要： 在MP2/6-311+ +G(3d,3p)电子相关校正水平上,对CH3F二聚体可能存在的几何构型进行全自由度能量梯度优化和频率验证,发现3种势能面上有极小点的构型.进一步在高级电子相关校正的MP4S-DTQ、CCSD(T)/6-311+ +G(3df,3pd)方法水平上,对其中总能量最小的构型进行精确计算,得到二聚体的结合能为-9.707kJ/mol.研究结果支持了由光谱实验结果推测的构型,解释了CH3F二聚体的谐振频率的多样性.

关键词: CH3F, 分子间相互作用, 结合能, Ab initio

Abstract: Various possible structures of the CH3F dimer have been optimized at the MP2/6-311+ +G(3d,3p) electron correction level, three minimum geometrical structures have been found on the potential energy surface. At a high order electron correction MP4SDTQ and CCSD(T)/6-311+ +G(3df,3pd) level, the binding energy of the most stable structure which is planar cyclic C2h symmetry of the dimer has been calculated exactly and the binding energy ΔECPCCSD(T) is -9.707 kJ/mol. The calculated results of the harmonic vibrational frequencies of three minimum geometries support the structures guessed by the spectra experiment. Diversity of the harmonic vibrational frequency has been explained.

Key words: CH3F, Intermolecular interaction, Bind energy, Ab initio

中图分类号: 

TrendMD: