Acta Phys. -Chim. Sin. ›› 1986, Vol. 2 ›› Issue (03): 263-270.doi: 10.3866/PKU.WHXB19860312

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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

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.