Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (1): 99.

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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

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)

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