Encapsulation of the interstellar abundant H3+ in a C60 fullerene

✍ Scribed by C. N. Ramachandran; Eli Ruckenstein

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 213 KB
• Volume: 111
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.22842

✦ Synopsis

Abstract

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