title: Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of O + OH reaction.
abstract: The Combined-Hyperbolic-Inverse-Power-Representation method, which treats evenly both short- and long-range interactions, is used to fit an extensive set of ab initio points for HO2 previously utilized [Xu et al., J. Chem. Phys. 122, 244305 (2005)] to develop a spline interpolant. The novel form is shown to perform accurately when compared with others, while quasiclassical trajectory calculations of the O + OH reaction clearly pinpoint the role of long-range forces at low temperatures.
authors.affiliation: Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
authors.forename: A J C
authors.initials: AJ
authors.lastname: Varandas