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Title

Energy transfer dynamics and kinetics of elementary processes (Promoted) by gas-phase CO2-N2 collisions: selectivity control by the anisotropy of the interaction

AuthorsLombardi, A.; Bartolomei, Massimiliano ; Pirani, Fernando; Laganà, A.
Issue Date31-Mar-2016
PublisherJohn Wiley & Sons
CitationJournal of Computational Chemistry, 37 (16): 1463–1475 (2016)
AbstractIn this work, we exploit a new formulation of the potentialenergy and of the related computational procedures, whichembodies the coupling between the intra and intermolecularcomponents, to characteriz e possible propensities of the colli-sion dynamics in energy transfer processes of interest for sim-ulation and control of phenomena occurring in a variety ofequilibrium and nonequilibrium environments. The investiga-tion reported in the paper focuses on the prototype CO2–N2system, whose intramolecular component of the interaction ismodeled in terms of a many body expansion while the inter-molecular component is modeled in terms of a recently devel-oped bonds-as-interacting-molecular-centers’ approach. Themain advantage of this formulation of the potential energysurface is that of being (a) truly full dimensional (i.e., all thevariations of the coordinates associated with the molecularvibrations and rotations on the geometrical and electronicstructure of the monomers, are explicitly taken into accountwithout freezing any bonds or angles), (b) more flexible thanother usual formulations of the interaction and (c) well suitedfor fitting procedures better adhering to accurate ab initiodata and sensitive to experimental arrangement dependentinformation. Specific attention has been given to the fact thata variation of vibrational and rotational energy has a higher(both qualitative and quantitative) impact on the energy trans-fer when a more accurate formulation of the intermolecularinteraction (with respect to that obtained when using rigidmonomers) is adopted. This makes the potential energy sur-face better suited for the kinetic modeling of gaseous mix-tures in plasma, combustion and atmospheric chemistrycomputational applications.
Publisher version (URL)http://dx.doi.org/10.1002/jcc.24359/abstract
URIhttp://hdl.handle.net/10261/143144
DOI10.1002/jcc.24359
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