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Accurate combined-hyperbolic-inverse-power-representation of ab initio potential energy surface for the hydroperoxyl radical and dynamics study of O + OH reaction.

Authors
  • Varandas, A J C
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
Apr 07, 2013
Volume
138
Issue
13
Pages
134117–134117
Identifiers
DOI: 10.1063/1.4795826
PMID: 23574218
Source
Medline
License
Unknown

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.

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