QCT calculations of O2+ O collisions: Comparison to molecular beam experiments

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Abstract

We present quasiclassical trajectory simulations of O2 + O collisions under conditions representative of a crossed molecular beam experiment [Lahankar et al., J. Phys. Chem. A 120, 5348-5359 (2016)]. These calculations are compared to experimental data in order to further validate Potential Energy Surfaces (PESs) recently developed at the University of Minnesota [Z. Varga, Y. Paukku, and D. G. Truhlar, J. Chem. Phys. 147, 154312 (2017)]. Spin and spatial symmetries allow nine adiabatic PESs to represent the ground state interactions of O2 + O. We simulate trajectories adiabatically on all nine surfaces and perform analysis on data from each surface separately and the combined set of nine. It is shown that aggregated adiabatic calculations from nine surfaces agree better with the experiment for both inelastic and exchange collisions than a previous study that used a single surface and lie within the reported experimental uncertainty at almost all points. Distributions for exchange reactions using all nine PESs are interpreted using each surface's opacity function and activation energy for exchange. Rovibrationally resolved product distributions are then studied for a better understanding of energy relaxation in exchange collisions and may prove useful for further quasiclassical trajectory study and new experiments that use rovibrational spectroscopy to resolve the internal energy of the scattered products.

Original languageEnglish (US)
Article number024870
JournalJournal of Chemical Physics
Volume153
Issue number18
DOIs
StatePublished - Oct 14 2020

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