Reaction Path Description and Internal-Mode Dynamics of MolecularRearrangement in HO2

After brief general remarks and definitions for the reaction path concept in view of formulating physically transparent and computationally feasible theoretical models, the HO2 system is studied for both the bimolecular exchange reaction and the intramolecular H transfer (isomerization). The analysis includes potential energy surface topography, reaction profiles and internal-mode dynamics.