AM1 treatment of some (nH(2)+mC)@C-60 systems

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.165-168, 2004 (SCI-Expanded) identifier identifier


Some (nH(2) + MC)@C-60 systems (2H(2) + 4C)@C-60, (3H(2) + 4C)@C-60 and (H-2 + 5C)@C-60, are considered for AM1 (RHF) type semiempirical quantum chemical treatment. They were found to be stable and endothermic. In the case of (2H(2) + 4C)@C-60 and (H-2 + 5C)@C-60 systems, one of the hydrogen molecules possess elongated sigma-bonding indicative of some sort of homolytic dissociation. (C) 2004 Elsevier B.V. All rights reserved.