高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (2): 260.

• 论文 • 上一篇    下一篇

Cun、Agn、Aun(n=2,3,4)原子簇结构的理论分析

刘韩星, 张汉林, 欧阳世翕, 袁润章   

  1. 武汉工业大学新材料研究所, 武汉 430070
  • 收稿日期:1994-03-03 修回日期:1994-11-25 出版日期:1995-02-24 发布日期:1995-02-24
  • 通讯作者: 刘韩星,男,31岁,博士,副教授.
  • 作者简介:刘韩星,男,31岁,博士,副教授.
  • 基金资助:

    国家自然科学基金;国家高技术新材料领域专家委员会联合资助

Theoretical Analyses of Clusters Cun,Agn,Aun(n=2,3,4)

LIU Han-Xing, ZNANG Han-Lin, OUYANG Shi-Xi, YUAN Run-Zhang   

  1. Advanced Materials Research Institute, Wuhan University of Technology, Wuhan, 430070
  • Received:1994-03-03 Revised:1994-11-25 Online:1995-02-24 Published:1995-02-24

摘要: 在应用DV-Xa自洽场方法研究Cun、Agn、Aun原子簇电子结构基础上,分析了原子簇中原子轨道间的相互作用及其大小随几何构型的变化,并讨论了原子簇的Xa总能量与原子簇几何构型的关系.采用单、双过渡态理论方法分别计算原子簇分子轨道的电离能和分子轨道的电子跃迁能,结果表明Agn的电离能计算值与实验值符合较好,而Aun原子簇则有一定偏差,这可能是由Aun的较大相对论效应引起的,Ag4的电子跃迁能与实验值亦符合较好.

关键词: 原子簇, 电离能, 原子轨道相互作用, 电子结构

Abstract: Atomic orbital interactions of clusters Cun,Agn,Aun(n=2,3,4) were analyzed with DV-Xamethod The results showed that the interactions vary with the geometry of clusters.The ionization potentials of clusters are investigated by using the transition-state procedure,and the calculating results for Agnare in agreement with the experimental values,however,there are some deviations between them for Aun,due to the larger relativistic effect of Aun.

Key words: Cluster, Ionization potentials, Orbital interaction, Electronic structure

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