高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (12): 1909.

• 论文 • 上一篇    下一篇

(H2O)n+(n＝1,2)的几何结构优化和振动光谱分析

李学奎, 王长生, 孙家钟   

  1. 吉林大学理论化学研究所, 长春, 130023
  • 收稿日期:1995-11-30 出版日期:1996-12-24 发布日期:1996-12-24
  • 通讯作者: 王长生
  • 作者简介:李学奎,男,53岁,教授.
  • 基金资助:

    大规模科学与工程计算的理论和方法资助

Optimal Structure and Vebrational Spectra of (H2O)n+(n+1,2)

LI Xue-Kui, WANG Chang-Sheng, SUN Jia-Zhong   

  1. Institute of Theoretical Chemistry , Jilin University, Changchun, 130023
  • Received:1995-11-30 Online:1996-12-24 Published:1996-12-24

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摘要： 采用Hartree-Fock和MP2方法在多种水平下优化了(H2O)n+(n=1,2)的几何结构,并进行了振动光谱分析,结果表明：对(H2O)+采用MP2/6-311++G(d,p)可得出最满意的结论。(H2O)2+几何优化和振动光谱分析表明(N2O)2+中的(H3O)+与OH间键连甚弱,可视为由(H3O)+和OH构成的范德华分子。(H2O)2+中的氢键基本上是线型的。

关键词: 位能面, 结构分析, 频率分析

Abstract: ab initio geometry optimizations were performed on the (H2O)(n=1,2) system.Subsequent geometry optimizing calculations and analysis of frequencies had shown that the water dimer cation in the equilibrium structure could be regarded as a complex between an oxonium ion H3O+ and a hydroxyl radical OH.The present geometry optimizations were performed by a gradient method included in the Gaussian-92 program. The optimized geometry of (H2O)+ at the MP2/6-311+G (d,p)level is in excellent agreement with the experiment results obtained by Dinelli.

Key words: Potential energy surface, Analysis of structure, Analysis of the harmonic vibrational frequency

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