高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (7): 1030.

• 论文 • 上一篇    下一篇

Hückel－Hubbard参数化法及氮叶立德[2,3]和氢[1,3]σ键迁移的研究

何福城, 李象远   

  1. 成都科技大学化学系, 成都, 610065
  • 收稿日期:1993-08-31 出版日期:1994-07-24 发布日期:1994-07-24
  • 通讯作者: 何福城,男,64岁,教授.
  • 作者简介:何福城,男,64岁,教授.
  • 基金资助:

    国家自然科学基金

A Successful Hückel-Hubbard Parametdzation and Studies on Nitrogen Ylide [2,3] and Hydrogen [1,3] Sigmatropic Rearrangements

HE Fu-Cheng, LI Xiang-Yuan   

  1. Department of Chemistrym, Chengdu University of Science and Tcchnology, Chengdu, 6l0065
  • Received:1993-08-31 Online:1994-07-24 Published:1994-07-24

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摘要： 本文建议一种Hückel-Hubbard参数化法,并用Hückel-Hubbard理论首次计算了氮叶立德[2,3]和氢[1,3]σ键迁移反应的基态和低激发态势能面,根据计算得到的势能面,对相应的基态和激发态反应途径进行了讨论,得到有价值的结论。

关键词: Hü, ckel－Hubbard参数化法, &sigma, 键迁移重排, 光化学反应, 非绝热跃迁

Abstract: In this article, a Hückel-Hubbard (H-H) parametrization has been proposed.With the H-Hparameters obtained, the authors first calculated the potential energy surfaces for the ground states and low-lying exited states of nitrogen ylide [2,3] and hydrogen [1,3] sigmatropic rearrangements in the frame of H-Htheory, Based on the calculated potential energy surfaces, the possible mechanisms of these ground state and excited state reactionswere discussed.and valuable conclusions were obtained.

Key words: Hückel-Hubbard parametrization, Sigmatropic rearrangement, Photochemicalreaction, Nonadiabatic transition

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