大学化学 >> 2015, Vol. 30 >> Issue (2): 69-73.doi: 10.3866/pku.DXHX20150269

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一个处理共轭分子光谱的近似公式

景欢旺   

  1. 兰州大学化学化工学院 甘肃兰州 730000
  • 发布日期:2015-04-25

An Approximation Formula for Predicting the Molecular Spectra of Conjugated Molecules

Jing Huanwang   

  1. School of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, China
  • Published:2015-04-25

摘要:

运用一维势箱模型结合Hückel简单分子轨道理论,提出了一个预测共轭多烯烃吸收光谱的简便公式.将该公式用于处理并苯和石墨烯,解释了石墨烯和石墨导电以及π键具有金属键的特性.

关键词: 共轭分子, 一维势箱模型, 休克尔分子轨道理论, 分子光谱

Abstract:

An approximation was developed to predict the absorption spectra of conjugated molecules based on a particle in one-dimensional box model and the simple Hückel molecular orbital theory. The formula was applied to treatment of benzenes and graphenes to elucidate the mechanism that pi bonds in these molecules presented the properties of metal bonds.

Key words: Conjugated molecules, Particle in one-dimentional box model, Hü, ckel molecular orbital theory, Molecular spectra

MSC2000: 

  • O6