Acta Phys. -Chim. Sin. ›› 1989, Vol. 5 ›› Issue (03): 358-362.doi: 10.3866/PKU.WHXB19890320

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A THEORETICAL STUDY OF LOCALIZED ORBITAL OF THE MOLECULES CONCERNING TRIPLE BONDS

Yu Hengtai*; Wang Guifu   

  1. Institute of Theoretical Chemistry; Jilin University; Changchun

    Institute of Material Science; JilinUniversity; Changchun

  • Received:1987-11-10 Revised:1988-05-06 Published:1989-06-15
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Abstract: The localized molecular orbitals(LMO) of selected about 20 organic small molecules conerning H,C,N and O atoms and triple bonds are studied by use of STO-3G ab initio and Foster-Boys localized program. The LMO energies and the interactions between LMOs are calculated. The photoelectron spectra of the molecules involving triple bonds are analyzed using LMO model and the results are in quite good agreement with experimental values obtained from photoelectron spectra.