Reaction Path Description and Internal-Mode Dynamics of Molecular Rearrangement in HO₂

Abstract

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.