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Updated: Jul 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Potential Energy Surface Including Electron Correlation for F + H2 rarr FH + H: Refined Linear Surface
Abstract:
A priori quantum mechanical calculations have been carried out at about 150 linear geometries for the fluorine plus hydrogen molecule system. An extended basis set of Gaussian functions was used, and electron correlation was treated explicitly by configuration interaction. Comparison with the experimental activation energy and exothermicity suggests that the theoretical potential surface is quite realistic.
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