足球分子的电子结构和UV谱的研究

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。

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

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.