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
Externally publishedYes

Fingerprint

Potential energy surfaces
potential energy
pivots
Water
Least-Squares Analysis
water
Density functional theory
density functional theory
Molecules
optimization
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Potential energy surface for the hydroperoxy and water (HO2·H2O) radical complex. / Belair, Stephen D.; Kais, Sabre; Francisco, Joseph S.

In: Molecular Physics, Vol. 100, No. 2, 20.01.2002, p. 247-253.

Research output: Contribution to journalArticle

Belair, Stephen D. ; Kais, Sabre ; Francisco, Joseph S. / Potential energy surface for the hydroperoxy and water (HO2·H2O) radical complex. In: Molecular Physics. 2002 ; Vol. 100, No. 2. pp. 247-253.
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