用INDO/2系列方法研究了C_(60)与氨基酸加成产物的结构和UV谱,表明两种加成产物异构体——[6.6]闭环和[6.5]闭环异构体,均具有Cs对称性,且[6.6]闭环异构体具有更低的生成热,因而更稳定.以优化构型为基础,计算了化合物的UV谱,与实验值一致,同时对电子跃迁进行理论指认,讨论了产物UV谱带红移的原因. The structure and UV spectra of C 60 and amino acid addition products were studied by INDO / 2 series method. The results showed that the two addition product isomers, the [6.6] closed ring and [6.5] Symmetry, and the closed loop isomers of [6.6] have a lower heat of formation and thus are more stable. Based on the optimized configuration, the UV spectra of the compounds were calculated and in agreement with the experimental values, meanwhile, the electronic transitions were theoretically identified and discussed The reason for the red shift of the product UV band.