The detailed quantum probabilities of the O + O2 reactive system have been computed at zero total angular momentum using the time-independent quantum program ABC thanks to the restructuring of the code and its implementation on the EGEE production Grid. Their main features are discussed and out of them J-shifting thermal rate coefficients have been computed to compare with the experiment and quasiclassical trajectory results over a wide range of temperatures. © 2009 Springer-Verlag.

The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients

SKOUTERIS, Dimitrios;
2009

Abstract

The detailed quantum probabilities of the O + O2 reactive system have been computed at zero total angular momentum using the time-independent quantum program ABC thanks to the restructuring of the code and its implementation on the EGEE production Grid. Their main features are discussed and out of them J-shifting thermal rate coefficients have been computed to compare with the experiment and quasiclassical trajectory results over a wide range of temperatures. © 2009 Springer-Verlag.
Atom diatom reactive scattering; Oxygen gas phase exchange reaction; Quantum rate coefficient; Relaxed potential surfaces; Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/14703
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