Self-Trapping Process of Exciton in C₆₀

A dynamical scheme is employed to simulate the self-trapping of the exciton in C₆₀. During the self-trapping process, due to the bond distortion, two gap states A_1u and A_2u are separated from the highest occupied molecular orbital and the lowest unoccupied molecular orbital respectively. From the evolutions of the bond distortion and these two levels the relaxation time of the self-trapping exciton is about 90 fs. It is noticed that the relaxation of the exciton is much quicker than that of the charge transfer in C₆₀.