Density functional theory study of the structures and stabilities of CuO3-and CuO3

Hybrid density functional theory calculations on the structures, vibrationa l frequencies, electron binding and dissociation energies, and bonding prop erties of CuO3- and CuO3 species have been carried out. Stable isomers cont aining an O-3 subunit and composed of O-2 bound to CuO have been located on the potential energy hypersurfaces of CuO3- and CuO3. The isomers formed b y O-2 bonded to CuO in side-on and end-on coordination are more stable than those containing an O-3 subunit. (C) 2001 John Wiley & Sons, Inc.