高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (1): 99.

• 论文 • 上一篇    下一篇

高级量子化学从头计算法研究N2和H2O分子间相互作用

张愚1, 王一波1, 孙泽民2, 田安民2   

  1. 1. 贵州大学化学系, 贵阳 550025;
    2. 四川大学化学系, 成都 610064
  • 收稿日期:1998-12-07 出版日期:2000-01-24 发布日期:2000-01-24
  • 通讯作者: 王一波(1963年出生),男,教授,从事量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29763001);贵州大学科学基金资助课题.

High Level Ab Initio MO Study on the H2O Interacting with N2

ZHANG Yu1, WANG Yi-Bo1, SUN Ze-Min2, TIAN An-Min2   

  1. 1. Department of Chemistry, Guizhou University, Guiyang 550025, China;
    2. Department of Chemistry, Sichuan University, Chengdu 610064, China
  • Received:1998-12-07 Online:2000-01-24 Published:2000-01-24

PDF (PC)

摘要： 在MP2/6-311++G(3d,3p)电子相关校正水平上,对N2和H2O分子间可能存在的氢键复合物进行全自由度能量梯度优化,发现了一个接近于直线的弱氢键总能量极小结构(1),进一步在高级电子相关校正的MP4SDTQ和CCSD(T)水平,用6-311++G(3d,3p)基组加上(3s3p2d1f)键函数,用MP4和CCSD(T)计算的结构1的结合能分别为-5.061kJ/mol和-4.715kJ/mol.

关键词: 分子间相互作用, N2&hellip, H2O, 结合能, MP2, MP4, CCSD(T)

Abstract: Ab initio molecular orbital calculations including MP2 correlation energy have been employed to optimize the geometries of the H2O and N2 complexes by using 6-311++G(3d,3p) basis set. It was found that a stable minimized structure has a nearly linear hydrogen bonded geometry, the binding energy of which was calculated by use of MP2, MP4SDTQ and CCSD(T) methods by using 6-311++G(3d,3p) basis set adding mid-bond function (3s3p2d1f). The calculated binding energy is -5.061 kJ/mol at the MP4SDTQ and -4.715 kJ/mol at the CCSD(T) level.

Key words: Intermolecular interaction, N2…H2O, Binding energy, MP2, MP4, CCSD(T)

中图分类号: 

TrendMD: