大学化学 >> 2018, Vol. 33 >> Issue (3): 84-86.doi: 10.3866/PKU.DXHX201711020

自学之友 上一篇    

简单Hückel分子轨道理论判断H4分子及离子的几何构型

王丹*()   

  • 收稿日期:2017-11-20 发布日期:2018-03-13
  • 通讯作者: 王丹 E-mail:wangdan@lzu.edu.cn

Application of Simplified Hückel Molecular Orbital Theory to Judge the Geometric Configuration of H4 and Its Molecular Ions

Dan WANG*()   

  • Received:2017-11-20 Published:2018-03-13
  • Contact: Dan WANG E-mail:wangdan@lzu.edu.cn

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摘要：

简单Hückel分子轨道理论是结构化学课程内容的主要知识点之一，主要用于计算π电子成平面分布的离域体系的电子结构和轨道能量。本文把该理论推广到H4非离域体系，定性地计算H4非离域体系的轨道能量，帮助学生理解Walsh规则应用举例中难以理解的H4构型为直线型，但H4+为四面体构型的原因。

关键词: 结构化学, 分子轨道理论, 几何构型

Abstract:

Simplified Hückel molecular orbital (SHMO) theory is one of the important knowledge points in the course of structural chemistry. It has been widely used in the calculation of π-electron delocalization and the orbital energy for plane conjugated molecule. In this paper, the SHMO theory was applied to the H4 non-conjugated systems to calculate the orbital energy. Based on the calculation results, the students can well understand the reason why H4 is a linear configuration while H4 is a tetrahedral configuration.

Key words: Structural chemistry, Molecular orbital theory, Geometry configuration

MSC2000: 

  • G64