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高等学校化学研究 ›› 1995, Vol. 11 ›› Issue (3): 232-237.

• Articles • 上一篇    下一篇

The Electronic Structures of Dimeric Diboroxane and Aldiminoborane

WANO Zhi-zhong, XU Ming, YANG Zhong-zhi   

  1. Iustitute of Theoretical Chemistry and National Laboralory of Theoretical Computational Cheimistry, Jilin University, Changchun, 130023
  • 收稿日期:1994-11-27 出版日期:1995-08-24 发布日期:2011-08-17
  • 基金资助:

    Suppurted by the National Natural Science Foundation of China.

The Electronic Structures of Dimeric Diboroxane and Aldiminoborane

WANO Zhi-zhong, XU Ming, YANG Zhong-zhi   

  1. Iustitute of Theoretical Chemistry and National Laboralory of Theoretical Computational Cheimistry, Jilin University, Changchun, 130023
  • Received:1994-11-27 Online:1995-08-24 Published:2011-08-17
  • Supported by:

    Suppurted by the National Natural Science Foundation of China.

PDF (PC)

摘要： We have studied the electronic structures of dimeric diboroxane and aldiminob-orane by nieans of STO-3G ab iuitio SCF method.The energies and the componentanalysis of niolecular orbitals near to frontier orbital have been given.By both Koopman's theoreni and △Escf mietliod we have calculated the ionization potentialsof 8 higlier occupied orbitals and discussed the electron relaxation effect on IP's cal-culations and the charge distribuuons for the two molecules.

关键词: Diboroxane, Aldiniuioborane, ab initio SCF method

Abstract: We have studied the electronic structures of dimeric diboroxane and aldiminob-orane by nieans of STO-3G ab iuitio SCF method.The energies and the componentanalysis of niolecular orbitals near to frontier orbital have been given.By both Koopman's theoreni and △Escf mietliod we have calculated the ionization potentialsof 8 higlier occupied orbitals and discussed the electron relaxation effect on IP's cal-culations and the charge distribuuons for the two molecules.

Key words: Diboroxane, Aldiniuioborane, ab initio SCF method