DFT/B3-LYP and ab initio analysis of the ozone potential energy surface

Abstract

The decomposition of O 3 ( 1A 1) into O ( 3P) and O 2 ( 3Σ g −) was investigated with both high-level ab initio methods (CBS-Q, G1, G2MP2, G2) and the density functional theory (DFT) B3-LYP method. Our results show that the best approximation to the dissociation barrier is the CBS-Q (Quadratic complete basis set) result that predicts this value to an accuracy of greater than 0.001 eV. In the second series of calculations the OOO angle in ozone (O 3) was constrained to a ringed geometry (60° angle) in order to study this well-known C 2 v minimum along the potential energy surface.