Potential energy surface for the hydroperoxy and water (HO2·H2O) radical complex

Stephen D. Belair, Sabre Kais, Joseph S. Francisco

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A potential energy surface for the system of a hydroperoxy radical and a water molecule is presented. The surface was sampled using constrained density functional theory optimizations performed at the B3LYP level of theory using a 6-311++G(3df,3pd) basis set. The data points were fitted to an analytical function based on a common 4-point model for water and a 5-point model for the peroxy radical. A weighted least-squares fit of the parameters was performed using the nearest neighbour pivot method.

Original languageEnglish
Pages (from-to)247-253
Number of pages7
JournalMolecular Physics
Volume100
Issue number2
DOIs
Publication statusPublished - 20 Jan 2002

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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