Document Type

Article

Publication Date

2013

Source Publication

Journal of Chemical Physics

Source ISSN

0021-9606

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.

Comments

Published version. Journal of Chemical Physics, Vol. 138 (2013): 164311. DOI. © 2013 American Institute of Physics. Used with permission.

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