Interaction potential for the quintet state of the O2-O2 dimer from symmetry-adapted perturbation theory based on DFT description of monomers

Symmetry-adapted perturbation theory based on DFT description of the monomers is applied to calculate the interaction potential for molecular oxygen dimer in the quintet state. The calculated potential is compared to those derived from the experimental data and the supermolecular coupled-cluster calculations. Very good agreement with the ab initio potential was found. The discrepancies between experimental potential are the same as in the case of coupled-cluster method, i.e. well depth for colinear configuration and equilibrium distances of X-shape, and H-shape geometries. (C) 2007 Elsevier B.V. All rights reserved.