高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (6): 787.

• 论文 • 上一篇    下一篇

足球分子的电子结构和UV谱的研究

李君1, 封继康1, 李志儒1, 王志中2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 吉林大学理论化学研究所
  • 收稿日期:1989-07-24 出版日期:1991-06-24 发布日期:1991-06-24
  • 通讯作者: 封继康
  • 基金资助:

    国家自然科学基金

A Theoretical Study on the Electronic Structure and UV Spectrum of Footballene

Li Jun1, Feng Ji-kang1, Li Zhi-ru1, Wang Zhi-zhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University
  • Received:1989-07-24 Online:1991-06-24 Published:1991-06-24

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被引次数

2

摘要： 用INDO/2和INDO/CI方法研究了足球分子的电子结构和UV谱。几何构型优化后得到2种键长:R5-6=1.4507Å,R6-6=1.3979Å,相应的键序为1.1356和1.4385。SCF计算得到120个成键轨道和120个反键轨道,符合我们建议的结构规则。足球分子的光谱计算结果是振子强度不为零的跃迁只有一个,其值为386.0nm,和实测的UV谱符合得较好。

关键词: 足球分子, 组态相互作用, UV谱

Abstract: The electronic structrue and UVspectrum of Footballene have been examined by the use of INDO/2 and INDO/CI methods. After geometry optimization, we get two different kinds of distance: R5-6= 1.4507Å and R6-6=1. 3979Å, and the corresponding bond orders are 1. 1356 and 1. 4385 respectively. SCFcalculation gets 120 bonding and 120 anbonding MO, which satisfy the structural rule suggested by us. The calculated spectrum.of footballenc just has only one transition which has oscillator strength different from zero. It is at 386. 0 nm and in good agreement with experimental UV spectrum.

Key words: Footballene, Configuration interaction, UV Spectrum

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