Chem. J. Chinese Universities ›› 1989, Vol. 10 ›› Issue (1): 62.
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Ding Yu, Yu Hengtai, Yang Zhongzhi
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Abstract: The localized molecular orbitals(LMO) of selected 22 organic small molecules containing C, H, O and Natoms and double bonds are studied by use of ab initio STO-3Gand Foster-Boys localized program. The energies of the LMO's are obtained and the interactions between corresponding LMO's are examined. The photoelectronic spectra of the molecules of ehtylene series are analyzed by using LMO model and the results are consistent with experiments.
Key words: Localized molecular orbitals (LMO), Molecules containing double bond, Photoelectronic spectra
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Ding Yu, Yu Hengtai, Yang Zhongzhi . A Theoretical Study of Localized Orbital of the Molecules Containing C, H, O and N Atoms and Double Bonds[J]. Chem. J. Chinese Universities, 1989, 10(1): 62.
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