物理化学学报 >> 2004, Vol. 20 >> Issue (10): 1175-1178.doi: 10.3866/PKU.WHXB20041001

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分子的模糊对称性

赵学庄;许秀芳   

  1. 南开大学化学系,天津　300071
  • 收稿日期:2004-06-17 修回日期:2004-07-12 发布日期:2004-10-15
  • 通讯作者: 赵学庄 E-mail:zhaoxzh@nankai.edu.cn

The Molecular Fuzzy Symmetry

Zhao Xue-Zhuang;Xu Xiu-Fang   

  1. Department of Chemistry, Nankai University, Tianjin　300071
  • Received:2004-06-17 Revised:2004-07-12 Published:2004-10-15
  • Contact: Zhao Xue-Zhuang E-mail:zhaoxzh@nankai.edu.cn

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摘要： 将模糊数学方法引入对分子对称点群的研究,建立描述具有不完整分子对称性的模糊点对称群(集合).建立具有模糊对称性分子轨道的模糊表示及其模糊特征标(模糊广义宇称).通过对典型的线状分子、平面分子以及非平面的立体分子等进行分析,展示了一个新的理论化学园地.初步探讨了具有模糊对称性的动态反应体系.从模糊对称性出发,探讨了分子轨道对称守恒原理的半定量特征.

关键词: 模糊对称性, 分子, 分子轨道(MO), 隶属函数, Woodward-Hoffmann(W-H)规则

Abstract: The membership function(μZ) in fuzzy mathematics has been introduced into molecular point group, and fuzzy point group may be constructed to describe the kind of molecular imperfect symmetry. Furthermore, several concepts such as fuzzy irreducible representation and fuzzy generalized parity for molecular orbital with fuzzy symmetry have been put forward. Exploring the fuzzy symmetry of prototype linear, planar and non-planar molecules, there is a new land of theoretical chemistry before us. Based on this, we have investigated the fuzzy symmetry of simple chemical reactions, revealing the quasi-quantitative characteristics of Woodward-Hoffmann rule.

Key words: Fuzzy symmetry, Molecule, Molecular orbital, Membership function, 　Woodward-Hoffmann rule