1：Experimental Design and Method Selection:

Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) with the B3LYP/6-31G* basis set were used to calculate IR and UV-Vis spectra under electric fields ranging from 0 to 20 V/nm. The methods were selected based on their accuracy in simulating fullerene C60 properties, as validated by prior studies.

2：Sample Selection and Data Sources:

The study focused on the fullerene C60 molecule, with computational data derived from quantum mechanical calculations. No physical samples were used; all data were generated through software simulations.

3：List of Experimental Equipment and Materials:

Gaussian 09 software was used for all calculations. No physical equipment or materials were mentioned; the work is purely computational.

4：Experimental Procedures and Operational Workflow:

The configuration of fullerene C60 was optimized using DFT with the B3LYP/6-31G* basis set. Electric fields were applied along the Z-axis, and IR spectra were calculated for different field strengths. UV-Vis spectra and excited state properties (excitation energy, wavelength, oscillator strength) were computed using TD-DFT with the same basis set. Data analysis involved comparing vibrational modes, absorption peaks, and energy gaps.

5：Data Analysis Methods:

Relative error calculations for vibrational frequencies were performed using a formula to compare with experimental data. Gaussian functions were used to fit absorption peaks in UV-Vis spectra. Trends in excitation energy, wavelength, and oscillator strength were analyzed graphically and tabularly.