A complete set of V-T (vibration-translation) relaxation rates and of dissociation coefficients for the system O-O2 have been obtained by using quasiclassical trajectories on the Varandas and Pais potential energy surface. The results, averaged on a Boltzmann rotational distribution, cover the whole range of the vibrational ladder and are reproduced in closed form ready to be implemented in state-to-state kinetic models. The accuracy of the results has been tested by comparing them with available experimental and theoretical values
O -O2 state-to-state vibrational relaxation and dissociation rates based on quasiclassical calculations
F Esposito;M Capitelli
2008
Abstract
A complete set of V-T (vibration-translation) relaxation rates and of dissociation coefficients for the system O-O2 have been obtained by using quasiclassical trajectories on the Varandas and Pais potential energy surface. The results, averaged on a Boltzmann rotational distribution, cover the whole range of the vibrational ladder and are reproduced in closed form ready to be implemented in state-to-state kinetic models. The accuracy of the results has been tested by comparing them with available experimental and theoretical valuesFile in questo prodotto:
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