高等学校化学学报 ›› 2006, Vol. 27 ›› Issue (1): 92-95.

• 研究论文 • 上一篇    下一篇

直链烷烃体系电子转移的价键方法研究

林永辉1, 宋凌春1, 莫亦荣1,2, 吴玮1   

  1. 1. 厦门大学化学系, 理论化学研究中心, 固体表面国家重点实验室, 厦门361005;
    2. 西密歇根大学化学系, Kalamazoo 49800
  • 收稿日期:2005-01-14 出版日期:2006-01-10 发布日期:2006-01-10
  • 通讯作者: 吴玮(1962年出生), 男, 博士, 研究员, 博士生导师, 从事量子化学研究. E-mail: weiwu@xmu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20373052, 20225311, 20403013)资助

A Valence Bond Study of Electron Transfer Process in
Alkane Systems

LIN Yong-Hui1, SONG Ling-Chun1, MO Yi-Rong1,2, WU Wei1   

  1. 1. Center for Theoretical Chemistry, State Key Laboratory of Physical Chemistry of Solid Surfaces,
    Department of Chemistry, Xiamen University, Xiamen 361005, China;
    2. Department of Chemistry, Western Michigan University, Kalamazoo 49800, USA
  • Received:2005-01-14 Online:2006-01-10 Published:2006-01-10
  • Contact: WU Wei,E-mail: weiwu@xmu.edu.cn

摘要:

应用价键理论研究直链烷烃体系的电子转移过程, 直接计算得到的耦合能与实验值以及其它的理论计算结果一致. 对于阳离子系列, BOVB方法和VBCIS方法都给出了与实验相符的计算结果, 但对于阴离子系列, VBCIS方法的β值基本一致, 而BOVB方法的β值较大. 计算结果表明, 价键理论可以应用于电子转移的理论研究, 而VBCIS方法是研究电子转移问题的一种合适的价键计算方法.

关键词: 电子转移; 价键理论; 直链烷烃

Abstract:

The electron transfer process in trans alkyl chain systems was studied by valence bond theory at BOVB and VBCIS levels. For the cation systems, the results obtained with the two methods are both in good agreements with experimental values. For the anion systems, the results obtained with VBCIS method matches fairly the experimental values, while the β value of BOVB was higher than that of experiment. The results obtained from our study show that the valence bond theory provides a potential tool for studying the electron transfer process.

Key words: Electron transfer; Valence bond theory; Alkane with straight chain

中图分类号: