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Encapsulation of the interstellar abundant H 3 + in a C 60 fullerene
Author(s) -
Ramachandran C. N.,
Ruckenstein Eli
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22842
Subject(s) - fullerene , cage , ion , endohedral fullerene , basis set , interstellar medium , chemistry , hartree–fock method , perturbation theory (quantum mechanics) , atomic physics , computational chemistry , physics , density functional theory , quantum mechanics , organic chemistry , mathematics , combinatorics , galaxy
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 Møller‐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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
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