Chemical Physics Letters, Vol.395, No.1-3, 27-32, 2004
Unusual hydrogen bonds in [AH(3)-H3O](+.) radical cations (A = C, Si, Ge, Sn and Pb) - Single-electron hydrogen bond, proton-hydride hydrogen bond and formation of [H(2)AOH(2)](+.)-H-2 complexes
The hydrogen bond interaction in [AH(3)-H3O](+.) radical cations for A = C, Si, Ge, Sn and Pb is studied at the CCSD(T)/6-311G++(3df,2pd)HMP2/6-31G++(d,p) level of theory. Two unusual hydrogen bond structures are found to be stable: the single-electron (SEHB) and the proton-hydride (PHHB) ones. The latter structures have been found to easily evolve to a [AH(2)H(2)O](+.)-H-2 complex, from which H-2 can be eliminated. (C) 2004 Elsevier B.V. All rights reserved.