Chemical Physics Letters, Vol.388, No.1-3, 158-163, 2004
The hydroperoxy radical and its closed-shell'analogues': ab initio investigations
This Letter analyses the properties of the HOO radical as well as the HOF and the HOOH molecule. The geometry optimization was performed as well as the simulation of harmonic and anharmonic IR spectra. Some important differences that could be crucial to the proton-donor and proton-acceptor properties of these molecules were found. (C) 2004 Elsevier B.V. All rights reserved.