Potential energy surface for the hydroperoxy and water (HO2 H2O) radical complex
نویسندگان
چکیده
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 ®tted 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 ®t of the parameters was performed using the nearest neighbour pivot method.
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