Density functional potential energy hypersurface of protonated ozone: A comparison between different gradient‐corrected nonlocal functionals

Abstract

The more stable isomers obtained by protonation of both cyclic and open-chain forms of ozone (O3) were studied by the linear combination of Gaussian-type orbitals-density functional (LCGTO-DF) method. Features of the first-order saddle points connecting them were also investigated. Nonlocal corrections to the exchange-correlation energy were added using different kinds of functionals. The calculated proton affinity (PA) values at 298 K compare favorably with the recent experimental determination. © 1997 John Wiley & Sons, Inc.