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用ＩＮＤＯ／ＣＩ方法研究了Ｃ６０分子的电子结构及基态和激发态光谱（Ｓ０→Ｓｎ，Ｓ１→Ｓｎ，Ｔ１→Ｔｎ）、激发态分子动态学和反饱和吸收的微观机制。用动态模型解速率方程。实现反饱和吸收的必要条件是激发态对激光的吸收截面必须大于基态对激光的吸收截面。在波长５３２ｎｍ的激光作用下，Ｃ６０满足该条件，故Ｃ６０呈现反饱合吸收特征，理论分析与实验结果一致。
The electronic structure of C60 and the microscopic mechanism of excited-state spectra (S0 → Sn, S1 → Sn, T1 → Tn), molecular dynamics of excited state and reverse saturable absorption were studied by INDO / CI method. Use dynamic model to solve rate equation. The necessary condition to realize the anti-saturation absorption is that the absorption cross-section of the excited state to the laser must be larger than the absorption cross-section of the laser to the ground state. Under the action of laser wavelength of 532nm, C60 satisfies this condition, so C60 shows the characteristics of reverse saturable absorption. The theoretical analysis is consistent with the experimental results.