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高等学校化学研究 ›› 1993, Vol. 9 ›› Issue (4): 335-338.

• Articles • 上一篇    下一篇

Bond-distorted Orbitals and Their Application to Benzene

MO Yi-rong, WU Wei, ZHANG Qian-er   

  1. Department of Chemistry, Xiamen University, Xiamen, 361005
  • 收稿日期:1993-01-20 出版日期:1993-12-24 发布日期:2011-08-17
  • 通讯作者: MO Yi-rong
  • 基金资助:

    A state major key project for basic researches;supported by the National Natural Science Foundation of China

Bond-distorted Orbitals and Their Application to Benzene

MO Yi-rong, WU Wei, ZHANG Qian-er   

  1. Department of Chemistry, Xiamen University, Xiamen, 361005
  • Received:1993-01-20 Online:1993-12-24 Published:2011-08-17
  • Supported by:

    A state major key project for basic researches;supported by the National Natural Science Foundation of China

摘要: The present paper covers a kind of localized orbitals, namely bond-distorted or-bitals in the valence bond calculation. Test calculation on benzene is reported. The results indicate that Dewar structures are important in the description of benzene.

关键词: Ab initio, Valence bond, Bond-distorted orbital (EDO), Benzene

Abstract: The present paper covers a kind of localized orbitals, namely bond-distorted or-bitals in the valence bond calculation. Test calculation on benzene is reported. The results indicate that Dewar structures are important in the description of benzene.

Key words: Ab initio, Valence bond, Bond-distorted orbital (EDO), Benzene