English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/143189
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


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

AuthorsGarcía, E.; Laganà, A.; Pirani, Fernando; Bartolomei, Massimiliano ; Cacciatore, M.; Kurnosov, A.
Issue Date16-Mar-2016
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry A, 120 (27): 5208–5219 (2016)
AbstractPrompted 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.
Description12 págs.; 8 figs.; 1 app. This article is part of the Piergiorgio Casavecchia and Antonio Lagana Festschrift special issue.
Publisher version (URL)http://dx.doi.org/10.1021/acs.jpca.6b00962
Appears in Collections:(CFMAC-IFF) Artículos
Files in This Item:
File Description SizeFormat 
Enhanced.pdfPostprint artículo487,79 kBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.