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http://hdl.handle.net/10261/190535
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dc.contributor.author | Zanchet, Alexandre | - |
dc.contributor.author | Mazo-Sevillano, Pablo del | - |
dc.contributor.author | Aguado, Alfredo | - |
dc.contributor.author | Roncero, Octavio | - |
dc.contributor.author | Jiménez, Elena | - |
dc.contributor.author | Canosa, André | - |
dc.contributor.author | Agúndez, Marcelino | - |
dc.contributor.author | Cernicharo, José | - |
dc.date.accessioned | 2019-09-12T08:08:20Z | - |
dc.date.available | 2019-09-12T08:08:20Z | - |
dc.date.issued | 2017-09-08 | - |
dc.identifier | doi: 10.1039/c7cp05307j | - |
dc.identifier | issn: 1463-9076 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 20: 5415-5426 (2018) | - |
dc.identifier.uri | http://hdl.handle.net/10261/190535 | - |
dc.description | 12 pag.s., 11 figs., 3 tabs. -- This article replaces the version published on 8th September 2017, to provide an updated citation for ref. 19. | - |
dc.description.abstract | A new method is proposed to analytically represent the potential energy surface of reactions involving polyatomic molecules capable of accurately describing long-range interactions and saddle points, needed to describe low-temperature collisions. It is based on two terms, a reactive force field term and a many-body term. The reactive force field term accurately describes the fragments, long-range interactions among them and the saddle points for reactions. The many-body term increases the desired accuracy everywhere else. This method has been applied to the OH + HCO → HO + HCO reaction, giving a barrier of 27.4 meV. The simulated classical rate constants with this potential are in good agreement with recent experimental results [Ocaña et al., Astrophys. J., 2017, submitted], showing an important increase at temperatures below 100 K. The reaction mechanism is analyzed in detail here, and explains the observed behavior at low energy by the formation of long-lived collision complexes, with roaming trajectories, with a capture observed for very long impact parameters, >100 a.u., determined by the long-range dipole-dipole interaction. | - |
dc.description.sponsorship | We acknowledge the support from Ministerio de Economıa e Innovacion (Spain), for grants CSD2009-00038, AYA2016-75066-C2-1-P, RyC-2014-16277 and FIS2014-52172-C2 and from the European Research Council under the European Union’s Seventh Framework Programme (FP/2007-2013)/ERC Grant Agreement no. 610256 (NANOCOSMOS). E. Jimenez acknowledges the Spanish Ministry of Economy and Competitiveness for supporting this work under the GASSOL project (CGL2013-43227-R). AC is indebted to the French National Programme ‘‘Physique et Chimie du Milieu Interstellaire’’ (PCMI) of CNRS/INSU with INC/INP co-funded by CEA and CNES. We also acknwoledge the finantial support of the European COST program, CM1401, ‘‘Our Astrochemical History’’. The calculations have been performed at the CSIC computing centers, which are acknowledged. | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/AYA2016-75066-C2-1-P | - |
dc.relation | MICINN/RyC-2014-16277 | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2014-52172-C2 | - |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/610256 | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CGL2013-43227-R | - |
dc.relation.isversionof | Postprint | - |
dc.rights | openAccess | - |
dc.title | Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c7cp05307j | - |
dc.relation.publisherversion | http://doi.org/10.1039/C7CP05307J | - |
dc.date.updated | 2019-09-12T08:08:20Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | European Cooperation in Science and Technology | - |
dc.contributor.funder | Centre National de la Recherche Scientifique (France) | - |
dc.contributor.funder | European Commission | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100004794 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000921 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.contributor.orcid | Zanchet, Alexandre [0000-0002-0471-5658] | - |
dc.contributor.orcid | Mazo, Pablo del [0000-0001-5411-1724] | - |
dc.contributor.orcid | Aguado, Alfredo [0000-0002-4270-1046] | - |
dc.contributor.orcid | Roncero, Octavio [0000-0002-8871-4846] | - |
dc.contributor.orcid | Jiménez, Elena [0000-0002-6302-0346] | - |
dc.contributor.orcid | Canosa, A. [0000-0001-5719-9899] | - |
dc.contributor.orcid | Agúndez, Marcelino [0000-0003-3248-3564] | - |
dc.contributor.orcid | Cernicharo, José [0000-0002-3518-2524] | - |
dc.identifier.pmid | 28959812 | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | With Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.openairetype | artículo | - |
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