Abstract
This paper presents molecular dynamics calculations of vibrational energy transfer and nonequilibrium dissociation in collisions. The interactions are modeled using nine potential energy surfaces corresponding to the , , , , , , , , and states, which govern electronically adiabatic collisions of ground-electronic-state collisions of diatomic oxygen with atomic oxygen. Characteristic vibrational excitation times are calculated over a temperature range of to , and nonequilibrium dissociation rate coefficients are calculated over a temperature range of to . Vibrational relaxation rates, specific to each PES, are found to vary by over an order of magnitude, indicating that all spin couplings and spatial degeneracies must be considered for accurate predictions of collisions. It has been observed that the characteristic vibrational excitation time for interactions is weakly dependent on temperature and increases slightly with increasing temperature. Predicted nonequilibrium dissociation rates, during quasi-steady state. Agree well with available experimental data, and the coupling between vibrational energy and dissociation is characterized.
Published Version
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