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.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry