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Lombardi A, Pirani F, Laganà A, et al. Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction. J Comput Chem. 2016;37(16):1463-75doi: 10.1002/jcc.24359.
Lombardi, A., Pirani, F., Laganà, A., & Bartolomei, M. (2016). Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction. Journal of computational chemistry, 37(16), 1463-75. https://doi.org/10.1002/jcc.24359
Lombardi, Andrea, et al. "Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction." Journal of computational chemistry vol. 37,16 (2016): 1463-75. doi: https://doi.org/10.1002/jcc.24359
Lombardi A, Pirani F, Laganà A, Bartolomei M. Energy transfer dynamics and kinetics of elementary processes (promoted) by gas-phase CO2 -N2 collisions: Selectivity control by the anisotropy of the interaction. J Comput Chem. 2016 Jun 15;37(16):1463-75. doi: 10.1002/jcc.24359. Epub 2016 Mar 31. PMID: 27031183.
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J Comput Chem. 2016 Jun 15;37(16):1463-75. doi: 10.1002/jcc.24359. Epub 2016 Mar 31.

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

Journal of computational chemistry

Andrea Lombardi, Fernando Pirani, Antonio Laganà, Massimiliano Bartolomei

Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, via Elce di Sotto 8, Perugia, 06123, Italy.
  2. Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, Madrid, 28006, Spain.

PMID: 27031183 DOI: 10.1002/jcc.24359

Abstract

In this work, we exploit a new formulation of the potential energy and of the related computational procedures, which embodies the coupling between the intra and intermolecular components, to characterize possible propensities of the collision dynamics in energy transfer processes of interest for simulation and control of phenomena occurring in a variety of equilibrium and nonequilibrium environments. The investigation reported in the paper focuses on the prototype CO2 -N2 system, whose intramolecular component of the interaction is modeled in terms of a many body expansion while the intermolecular component is modeled in terms of a recently developed bonds-as-interacting-molecular-centers' approach. The main advantage of this formulation of the potential energy surface is that of being (a) truly full dimensional (i.e., all the variations of the coordinates associated with the molecular vibrations and rotations on the geometrical and electronic structure of the monomers, are explicitly taken into account without freezing any bonds or angles), (b) more flexible than other usual formulations of the interaction and (c) well suited for fitting procedures better adhering to accurate ab initio data and sensitive to experimental arrangement dependent information. Specific attention has been given to the fact that a variation of vibrational and rotational energy has a higher (both qualitative and quantitative) impact on the energy transfer when a more accurate formulation of the intermolecular interaction (with respect to that obtained when using rigid monomers) is adopted. This makes the potential energy surface better suited for the kinetic modeling of gaseous mixtures in plasma, combustion and atmospheric chemistry computational applications. © 2016 Wiley Periodicals, Inc.

© 2016 Wiley Periodicals, Inc.

Keywords: carbon dioxide; intermolecular interactions; molecular dynamics; state-to-state energy transfer

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