高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (1): 112.

• 论文 • 上一篇    下一篇

脲盐的电子结构及其与光谱和能谱的关系

肖慎修, 陈天朗, 李平, 李莉   

  1. 四川成都联合大学化学系, 成都 610064
  • 收稿日期:1995-01-13 出版日期:1996-01-24 发布日期:1996-01-24
  • 通讯作者: 肖慎修,女,59岁,教授.
  • 作者简介:肖慎修,女,59岁,教授.
  • 基金资助:

    国家“八·五”攻关项目

The Electronic Structure of Uronium Salts and Its Relationship to Their Spectrum and Binding Energy

XIAO Shen-Xiu, CHEN Tian-Lang, LI Ping, LI Li   

  1. Department of Chemistry, Sichuan Union University, Chengdu 610064
  • Received:1995-01-13 Online:1996-01-24 Published:1996-01-24

摘要: 对脲盐的振动和电子光谱及X光电子能谱进行研究,并用电荷自洽场DV-Xa方法计算其电子结构,确定脲盐正离子CO(NH2)2H+的结构特征,分析其结构变化与光谱和能谱现象的内在联系,并由此提出了形成配合物的反应机理。

关键词: 振动光谱, 紫外光谱, X光电子能谱, 脲盐, DV-Xa方法

Abstract: By researching vibrational,ultraviolet adsorption bands and XPSbinding energy,and calculating electronic structure with self-consistent-charge DV-Xa method,the structural characteristics of uronium ion CO(NH2)2H+ had been obtained and the relationship be-tween structural variation and IR,UV adsorption bands had been analyzed.Therefore,thereactive mechanism of coordination covalent bond formation is to he raised.

Key words: Vibrational spectrum, Ultraviolet spectrum, X-ray photoelectron spectroscopy, Uronium salts, DV-Xa method

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