Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/21480
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 | Bulut, Niyazi | - |
dc.contributor.author | Zanchet, Alexandre | - |
dc.contributor.author | Honvault, Pascal | - |
dc.contributor.author | Bussery-Honvault, Béatrice | - |
dc.contributor.author | Bañares, Luis | - |
dc.date.accessioned | 2010-02-23T11:39:22Z | - |
dc.date.available | 2010-02-23T11:39:22Z | - |
dc.date.issued | 2009-05-19 | - |
dc.identifier.citation | Journal of Chemical Physics 130(19): 194303 (2009) | en_US |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10261/21480 | - |
dc.description | 9 pages, 9 figures, 1 table. | en_US |
dc.description.abstract | The first calculations of state-to-state reaction probabilities and product state-resolved integral cross sections at selected collision energies (0.05, 0.1, 0.5, and 1.0 eV) for the title reaction on the ab initio potential energy surface of [Zanchet et al. J. Phys. Chem. A 110, 12017 (2006)] with the OH reagent in selected rovibrational states (v=0–2, j=0–5) have been carried out by means of the real wave packet (RWP) and quasiclassical trajectory (QCT) methods. State-selected total reaction probabilities have been calculated for total angular momentum J=0 in a broad range of collision energies. Integral cross sections and state-specific rate coefficients have been obtained from the corresponding J=0 RWP reaction probabilities for initially selected rovibrational states by means of a capture model. The calculated RWP and QCT state-selected rate coefficients are practically temperature independent. Both RWP and QCT reaction probabilities, integral cross sections, and rate coefficients are almost independent of the initial rotational excitation. The RWP results are found to be in an overall good agreement with the corresponding QCT results. The present results have been compared with earlier wave packet calculations carried out on the same potential energy surface. | en_US |
dc.description.sponsorship | Partial financial support from the Spanish Ministry of Education and Science (Project No. CTQ2008-02578/BQU) is gratefully acknowledged. A.Z., P.H., and B.B.-H. acknowledge support from the Institut du Développement des Ressources en Informatique Scientifique (IDRIS) in Orsay (France), the UTINAM laboratory for its fast cluster, and also the Pôle de Sciences Planétaires of Bourgogne Franche-Comté. | en_US |
dc.format.extent | 781428 bytes | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | en_US |
dc.publisher | American Institute of Physics | en_US |
dc.rights | openAccess | en_US |
dc.title | Time-dependent wave packet and quasiclassical trajectory study of the C(3P)+OH(X 2)CO(X 1+)+H(2S) reaction at the state-to-state level | en_US |
dc.type | artículo | en_US |
dc.identifier.doi | 10.1063/1.3125956 | - |
dc.description.peerreviewed | Peer reviewed | en_US |
dc.relation.publisherversion | http://dx.doi.org/10.1063/1.3125956 | en_US |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
GetPDFServlet.pdf | 763,11 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
31
checked on 12-abr-2024
WEB OF SCIENCETM
Citations
32
checked on 27-feb-2024
Page view(s)
349
checked on 19-abr-2024
Download(s)
270
checked on 19-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.