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Efficiency of Collisional O2 + N2 Vibrational Energy Exchange

AuthorsGarcía, E.; Kirnosov, A.; Laganà, A.; Pirani, Fernando; Bartolomei, Massimiliano ; Cacciatore, M.
Issue Date21-Aug-2015
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry B (2015)
AbstractBy following the scheme of the Grid Empowered Molecular Simulator (GEMS), a new O2 + N2 intermolecular potential, built on ab initio calculations and experimental (scattering and second virial coefficient) data, has been coupled with an appropriate intramolecular one. On the resulting potential energy surface detailed rate coefficients for collision induced vibrational energy exchanges have been computed using a semiclassical method. A cross comparison of the computed rate coefficients with the outcomes of previous semiclassical calculations and kinetic experiments has provided a foundation for characterizing the main features of the vibrational energy transfer processes of the title system as well as a critical reading of the trajectory outcomes and kinetic data. On the implemented procedures massive trajectory runs for the proper interval of initial conditions have singled out structures of the vibrational distributions useful to formulate scaling relationships for complex molecular simulations.
Description10 pags.; 6 figs.; 5 tabs. In press.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpcb.5b06423
Appears in Collections:(CFMAC-IFF) Artículos
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