Abstract
The H+O3 reaction has played an important role in the evolution of modern chemical kinetics. Here certain aspects of the HO3 potential energy hypersurface have been investigated using nonempirical molecular electronic structure theory. For the qualitative purposes of the present study, most wave functions were of the self-consistent-field (SCF) variety, constructed from a double zeta basis set of contracted Gaussian functions. Two low energy pathways were established for the reaction. The first involves a coplanar transition state with a nearly linear H–O–O arrangement. The second possible mechanism allows the hydrogen atom to descend perpendicularly upon the ozone molecule. The two mechanisms are evaluated in light of the current experimental understanding of the H+O3 reaction.
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