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.
Titolo: | The O + O2 reaction: quantum detailed probabilities and thermal rate coefficients | |
Autori: | ||
Data di pubblicazione: | 2009 | |
Rivista: | ||
Digital Object Identifier (DOI): | http://dx.doi.org/10.1007/s00214-009-0524-1 | |
Parole Chiave: | Atom diatom reactive scattering; Oxygen gas phase exchange reaction; Quantum rate coefficient; Relaxed potential surfaces; Physical and Theoretical Chemistry | |
Handle: | http://hdl.handle.net/11384/14703 | |
Appare nelle tipologie: | 1.1 Articolo in rivista |
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