Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/224835
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Campo DC | Valor | Lengua/Idioma |
---|---|---|
dc.contributor.author | Gamallo, Pablo | - |
dc.contributor.author | Zanchet, Alexandre | - |
dc.contributor.author | Aoiz, F. Javier | - |
dc.contributor.author | Petrongolo, Carlo | - |
dc.date.accessioned | 2020-12-14T14:50:37Z | - |
dc.date.available | 2020-12-14T14:50:37Z | - |
dc.date.issued | 2020-06-18 | - |
dc.identifier | doi: 10.1039/d0cp02512g | - |
dc.identifier | issn: 1463-9076 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 22: 17091-17105 (2020) | - |
dc.identifier.uri | http://hdl.handle.net/10261/224835 | - |
dc.description | 15 pags., 9 figs., 4 tabs. | - |
dc.description.abstract | We present the dynamics of the electronic quenching OH(A2Σ+) + Kr(1S) → OH(X2Π) + Kr(1S), with OH(A2Σ+) in the ground ro-vibrational state. This study relies on a new non-adiabatic quantum theory that uses three diabatic electronic states Σ+, Π′, and Π′′, coupled by one conical-intersection and nine Renner-Teller matrix elements, all of which are explicitly considered in the equation of the motion. The time-dependent mechanism and initial-state-resolved quenching probabilities, integral cross sections, thermal rate constants, and thermally-averaged cross sections are calculated via the real wavepacket method. The results point out a competition among three non-adiabatic pathways: Σ+ ↔ Π′, Σ+ ↔ Π′′, and Π′ ↔ Π′′. In particular, the conical-intersection effects Σ+-Π′ are more important than the Renner-Teller couplings Σ+-Π′, Σ+-Π′′, and Π′-Π′′. Therefore, Π′ is the preferred product channel. The quenching occurs via an indirect insertion mechanism, opening many collision complexes, and the probabilities thus present many oscillations. Some resonances are still observable in the cross sections, which are in good agreement with previous experimental and quasi-classical findings. We also discuss the validity of more approximate quantum methods. | - |
dc.description.sponsorship | This research is supported by the Spanish Ministry of Science, Innovation, and Universities through grants RTI2018-094757-B-I00, MCIU/AEI/FEDER, UE and MDM-2017-0767, and in part, by the Generalitat de Catalunya (2017SGR0013 and XRQTC). PG thanks Generalitat de Catalunya for his Serra Hunter Associate Professorship. Funding by the Spanish Ministry of Innovation and Universities (MCIU/FEDER-PGC2018-096444-B-100) is also acknowledged. | - |
dc.language | eng | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-094757-B-I00 | - |
dc.relation | info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096444-B-100 | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | Non-adiabatic quantum dynamics of the electronic quenching OH(A2Σ+) + Kr | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/d0cp02512g | - |
dc.relation.publisherversion | http://dx.doi.org/10.1039/d0cp02512g | - |
dc.date.updated | 2020-12-14T14:50:41Z | - |
dc.rights.license | http://creativecommons.org/licenses/by/3.0/ | - |
dc.contributor.funder | Ministerio de Ciencia, Innovación y Universidades (España) | - |
dc.contributor.funder | Generalitat de Catalunya | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100002809 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.fulltext | With Fulltext | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
Non-adiabatic quantum.pdf | 4,65 MB | Adobe PDF | Visualizar/Abrir | |
Electronic Supplementary Material.pdf | 800,51 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
3
checked on 20-abr-2024
WEB OF SCIENCETM
Citations
2
checked on 27-feb-2024
Page view(s)
84
checked on 05-may-2024
Download(s)
107
checked on 05-may-2024
Google ScholarTM
Check
Altmetric
Altmetric
Este item está licenciado bajo una Licencia Creative Commons