title: Global permutationally invariant potential energy surface for ozone forming reaction.
abstract: We constructed new global potential energy surface for O + O2 → O3 reaction. It is based on high level electronic structure theory calculations and employs fitting by permutationally invariant polynomial functions. This method of surface construction takes full advantage of permutation symmetry of three O nuclei and allows reducing dramatically the number of ab initio data points needed for accurate surface representation. New potential energy surface offers dramatic improvement over older surface of ozone in terms of dissociation energy and behavior along the minimum energy path. It can be used to refine the existing theories of ozone formation.
authors: Chemistry Department, Marquette University, Milwaukee, Wisconsin 53201-1881, USA.
authors: Mehdi
authors: M
authors: Ayouz
authors: Dmitri
authors: D
authors: Babikov
mesh_terms: D010126:Ozone / Q000138:chemical synthesis* / Q000737:chemistry; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D010126:Ozone