物理化学学报 >> 1986, Vol. 2 >> Issue (03): 263-270.doi: 10.3866/PKU.WHXB19860312

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定域分子轨道模型——含H、C、N、O有机小分子的研究

杨忠志; 于恒泰; 沈尔中; 王志中; 张刚   

  1. 吉林大学理论化学研究所
  • 收稿日期:1985-07-08 修回日期:1986-01-02 发布日期:1986-06-15

LOCALIZED MOLECULAR ORBITAL MODEL ——INVESTIGATION OF SOME ORGANIC MOLECULES

Yang Zhongzhi; Yu Hengtai; Shen Erzhong; Wang Zhizhong; Zhang Gang   

  1. Institute of Theoretical Chemistry, Jilin University
  • Received:1985-07-08 Revised:1986-01-02 Published:1986-06-15

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摘要： 应用STO_(-3)G从头算方法和Fostre-Boys定域化分子轨道程序, 我们研究了20多个有机小分子(含H、C、N,O)的定域化分子轨道, 获得了它们的能量和相互作用参数。采用定域分子轨道模型和统一的参数, 对正醇类分子进行了计算, 与光电子能谱数据比较, 得到的电离能的计算结果是相当令人满意的。

Abstract: We use ab initio STO-3G method and Foster-Boys localization procedure to perform calculations on about 20 organic molecules containing H, C, N, O elements. As a result, we obtain all useful parameters, i. e. the energies of LMO and their interactions. According to LMO model and applying these parameters, we have calculated the ionization energies of alcohol series which are in quite good agreement with experimental values obtained from photoelectron spectra.