Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/14389
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | F+OH reactive collisions on new excited 3A'' and 3A' potential-energy surfaces |
Autor: | Gómez Carrasco, Susana CSIC ORCID CVN; Roncero, Octavio CSIC ORCID ; González-Sánchez, Lola; Hernández, M. Luz; Alvariño, José M.; Paniagua, Miguel; Aguado, Alfredo CSIC ORCID | Palabras clave: | Fluorine Oxygen compounds Atom-molecule reactions Potential energy surfaces Reaction kinetics theory Reaction rate constants Ab initio calculations [PACS] Atom and radical chemical reactions; chain reactions, molecule-molecule reactions [PACS] Potential energy surfaces for chemical reactions [PACS] Transition state theory and statistical theories of rate constants (chemical kinetics) [PACS] Chemical rate constants, reaction cross sections, and activation energies |
Fecha de publicación: | 22-sep-2005 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 123(11): 114310 (2005) | Resumen: | Global three-dimensional adiabatic potential-energy surfaces for the excited 2(3)A'' and 1(3)A' triplet states of OHF are obtained to study the F(2P)+OH(2Π)O(3P)+HF(1Σ+) reaction. Highly accurate ab initio calculations are obtained for the two excited electronic states and fitted to analytical functions with small deviations. The reaction dynamics is studied using a wave-packet treatment within a centrifugal sudden approach, which is justified by the linear transition state of the two electronic states studied. The reaction efficiency presents a marked preference for perpendicular orientation of the initial relative velocity vector and the angular momentum of the OH reagent, consistent in the body-fixed frame used with an initial collinear geometry which facilitates the access to the transition state. It is also found that the reaction cross section presents a rather high threshold so that, in an adiabatic picture, the two excited triplet states do not contribute to the rate constant at room temperature. Thus, only the lowest triplet state leads to reaction under these conditions and the simulated rate constants are too low as compared with the experimental ones. Such disagreement is likely to be due to nonadiabatic transitions occurring at the conical intersections near the transition state for this reaction. | Descripción: | 13 pages, 10 figures, 5 tables.-- PACS nrs.: 82.30.Cf; 82.20.Kh; 82.20.Db; 82.20.Pm. | Versión del editor: | http://dx.doi.org/10.1063/1.2046669 | URI: | http://hdl.handle.net/10261/14389 | DOI: | 10.1063/1.2046669 | ISSN: | 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
FOH_JChemPhys_2005.pdf | 264,63 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
47
checked on 20-abr-2024
WEB OF SCIENCETM
Citations
45
checked on 28-feb-2024
Page view(s)
418
checked on 24-abr-2024
Download(s)
283
checked on 24-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.