Effect of Cage Charges on Multiphoton Absorptions: First-Principles Study on …

A combined method of the time-dependent density functional theory (TDDFT) and sum-overstate (SOS) formula was implemented to model multiphoton absorption spectra, including two-photon absorption (2PA) and three-photon absorption (3PA), of Sc2C2@C68 and Sc3N@C68 endohedral metallofullerenes (EMFs). This method has been proved to be effective by comparisons between the calculated and experimen…