Abstract
AbstractThe possible encapsulation of the interstellar abundant H3+ ion inside a C60 fullerene cage has been examined by using the Hartree‐Fock (HF) and the second order Møller‐Plesset perturbation (MP2) methods both with the 6‐31G** basis set. It was found that H3+ 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 H2 + H+ inside the cage being the most stable. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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