Effect of Molecular Oxygen Dissociation on Nitric Oxide Ultraviolet Radiation

Parametrically Managed Activation Functions for Improved Global Potential Energy Surfaces for Six Coupled 5A′ States and Fourteen Coupled 3A′ States of O + O2

“…19−36 An example in which electronically excited states produced by collisions play an important role is the case of nonequilibrium, chemically reacting flows around a hypersonic (re)entry vehicle, where atmospheric molecules and atoms can collide at temperatures of ten thousand kelvins or higher. 37 Modeling such collision processes requires coupled PESs, coupling matrix elements, and a nonadiabatic dynamics algorithm. The PESs and couplings are obtained by electronic structure calculations, and for many purposes, prefitted analytic representations of these quantities are preferred to direct dynamics, where the latter involves new electronic structure calculations during the dynamics.…”

“…Electronically nonadiabatic dynamics is critical to understanding reactions and quenching of excited states, chemiluminescent reactions, and collisions of ground-state species at high temperatures or high collision energies. − An example in which electronically excited states produced by collisions play an important role is the case of nonequilibrium, chemically reacting flows around a hypersonic (re)­entry vehicle, where atmospheric molecules and atoms can collide at temperatures of ten thousand kelvins or higher . Modeling such collision processes requires coupled PESs, coupling matrix elements, and a nonadiabatic dynamics algorithm.…”