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Enhanced flexibility of the O2 + N2 interaction and Its effect on collisional vibrational energy exchange

AutorGarcía, E.; Laganà, A.; Pirani, Fernando; Bartolomei, Massimiliano ; Cacciatore, M.; Kurnosov, A.
Fecha de publicación16-mar-2016
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry A, 120 (27): 5208–5219 (2016)
ResumenPrompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 nonreactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced.
Descripción12 págs.; 8 figs.; 1 app. This article is part of the Piergiorgio Casavecchia and Antonio Lagana Festschrift special issue.
Versión del editorhttp://dx.doi.org/10.1021/acs.jpca.6b00962
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