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C60分子有较丰富的分子键轨道,同时C60分子离子是稳定存在的,因此预期C60分子的里德伯轨道也是稳定存在的。本文在独立电子近似的基础上,应用多重散射自洽场方法,从理论上统一自洽地探讨了C60分子的分子键轨道和分子里德伯轨道的能级结构。这些轨道能级结构在独立电子近似的层次上模拟了C60分子的电子结构。所得结果和已有的理论和实验结果进行了比较和分析,说明本文结果是自洽合理的,并和已有的实验值符合良好Based on multiple-scattering self-consistent-field method, we have investigated the electronic structrue of molecular bonding orbital and molecular Rydberg orbital in a unified manner for a C60 molecule. The results have been compared with other theoretical and experimental data and our calculated transition energies are in a fairly good agreement with experimental observations. Our results can be used to indentify the experimental spectra. Furthermore, our calculated quantum defects for Rydberg series can be used to study the corresponding collision process of "e+ C60+".
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