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Citation: Yang Zhongzhi, Yu Hengtai, Shen Erzhong, Wang Zhizhong, Zhang Gang. LOCALIZED MOLECULAR ORBITAL MODEL ——INVESTIGATION OF SOME ORGANIC MOLECULES[J]. Acta Physico-Chimica Sinica, ;1986, 2(03): 263-270. doi: 10.3866/PKU.WHXB19860312 shu

LOCALIZED MOLECULAR ORBITAL MODEL ——INVESTIGATION OF SOME ORGANIC MOLECULES

1.
Institute of Theoretical Chemistry, Jilin University

Received Date: 8 July 1985
Available Online: 15 June 1986

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 od agreement with experimental values obtained from photoelectron spectra.
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