The Journal of Chemical Physics · 1977 · 17 citations · 17 references
Natural SciencesChemistryPhysicsChemical KineticsPhysical ChemistryTheoretical ChemistryAtomic CollisionsCollision TheoryInteratomic PotentialsMolecular CollisionsNonadiabatic DynamicsReaction DynamicsAtom-atom CollisionsDeactivation MechanismsGround State PropertiesLow-temperature CollisionsMolecular Collision DynamicsNonadiabatic CollisionsNonadiabatic EffectsNonadiabatic Transitions
A quasiclassical Monte Carlo averaged trajectory study of the ground-state O, CO collision system is presented. An ’’effective’’ adiabatic potential surface is constructed using pertinent theoretical and experimental data. Vibrational deactivation rates for CO(v=1, 3) and atom exchange rates for CO(v=0, 1, 3) are calculated and compared with experimental data. The high-temperature (400 K<T<2000 K) and low-temperature (270 K<T<400 K) CO deactivation data, and the low-temperature (300 K<T<400 K) atom exchange data are all fit reasonably well by the calculation. However, comparison of the deactivation data to the atom exchange data suggests that at temperatures below 400 K an additional nonadiabatic mechanism may be contributing to the overall deactivation rate.
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