高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (1): 78.

• 论文 • 上一篇    下一篇

CO2与HCN、NH3、H2O分子络合物的从头计算研究

徐森, 方德彩, 傅孝愿   

  1. 北京师范大学化学系, 北京, 100875
  • 收稿日期:1990-09-11 出版日期:1992-01-24 发布日期:1992-01-24
  • 通讯作者: 傅孝愿
  • 基金资助:

    国家教育委员会访问学者资金

Ab initio Studies on the Molecular Complexes Between CO2 and HCN, NH3 or H2O

XU Sen, FANG De-cai, FU Xiao-yuan   

  1. Department of Chemistry, Beijing Normal University, Beijing, 100875
  • Received:1990-09-11 Online:1992-01-24 Published:1992-01-24

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摘要： 用abinitio能量梯度法(3-21G基组)分别优化CO2与HCN、NH3、H2O3个分子络合物的平衡几何构型。结果表明HCN、NH3和H2O中的N或O原子与CO2中的C原子之间形成较弱的范德华键,三者的范德华键键长分别为0.2865、0.2775、0.2543nm,稳定化能分别为14.8、27.0、31.2kJ·mol-1,3个分子络合物的构型都呈T型,对3个分子络合物的稳定化能的能量分解研究表明它们的形成主要靠静电作用能。

关键词: 分子络合物, CO2&mdash, HCN, CO2&mdash, NH3, CO2&mdash, H2O, 能量分解

Abstract: All of the geometries of the title complexes are optimized by the energy gradient technique based on ab initio SCF MOby using 3-21Gbasis.The results show that the molecular complexes CO2-HCN, CO2-NH3, CO2-H2O all have T-shaped equilibrium structures.The van der Waals'bond lengths of the three complexes are 0.2865, 0.2775 and 0.2543 nm, respectively.The binding energies are 14.8, 27.0 and 31.2 kJ/mol, respectively.The results of energy decomposition show that the interaction energy INTis mainly contributed by the electrostatic interaction ESand is slightly by the charge transfer energy CT.

Key words: Molecular complex, CO2-HCN, CO2-NH3, CO2-H2O, Energy decomposition

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