Encapsulation of the interstellar abundant H_3~+ in a C_(60) fullerene

摘要

The possible encapsulation of the interstellar abundant H_3~+ ion inside a C_~(60) fullerene cage has been examined by using the Hartree-Fock (HF) and the second order M?ller-Plesset perturbation (MP2) methods both with the 6-31G* basis set. It was found that H_3~+ forms various stable endohedral complexes inside the cage. Six configurations have been examined among which four were stable compared with the separated initial species, the dissociated H_2 + H~+ inside the cage being the most stable.