物理化学学报 >> 1989, Vol. 5 >> Issue (03): 358-362.doi: 10.3866/PKU.WHXB19890320

研究简报 上一篇    下一篇

含三重键有机小分子定域分子轨道的理论研究

于恒泰; 王桂馥   

  1. 吉林大学理论化学研究所; 吉林大学材料科学研究所
  • 收稿日期:1987-11-10 修回日期:1988-05-06 发布日期:1989-06-15
  • 通讯作者: 于恒泰

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
  • Contact: Yu Hengtai

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.