足球分子的电子结构和UV谱的研究  

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

作　　者：李君[1] 封继康[1] 李志儒[1] 王志中 

机构地区：[1]吉林大学化学系,长春130023 [2]吉林大学理论化学研究所

出　　处：《高等学校化学学报》1991年第6期787-790,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

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:R_(5-6)=1.4507,R_(6-6)=1.3979,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386.0 nm,和实测的UV谱符合得较好。The electronic structrue and UV spectrum 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: R_(5-6)= 1.4507 and R_(6-6)=1. 3979, and the corresponding bond orders are 1. 1356 and 1. 4385 respectively. SCF calculation 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.

关 键 词：足球分子 电子结构 UV谱 碳原子簇 

分 类 号：O613.71[理学—无机化学]