Potential surfaces and nonadiabatic couplings in ionic systems: A study of the (O2H)+ interactions

Abstract

AbstractThe adiabatic potential energy surfaces (PES) which are most likely to be involved in the elementary mechanism presiding over charge‐exchange and direct inelastic collisions between O2 molecules and collimated beams of protons are discussed. The general behavior of Diatomics‐in‐molecule (DIM) model interactions is analyzed in great detail as a function of the molecular vibrational coordinate and of the other internal nuclear coordinates. The general features of the lower two PES are discussed, and the corresponding nonadiabatic coupling terms between these surfaces are also computed and analyzed. These model results turn out to provide very useful indications on the specific dynamical features that are to be considered responsible for the inelastic, vibronic transitions observed in the target molecule during collisional experiments.