English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/145691
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:

Product lambda-doublet ratios as an imprint of chemical reaction mechanism

AutorJambrina, P. G.; Zanchet, Alexandre ; Aldegunde, J.; Brouard, M.; Aoiz, F. Javier
Fecha de publicación11-nov-2016
EditorNature Publishing Group
CitaciónNature Communications 7: 13439 (2016)
ResumenIn the last decade, the development of theoretical methods has allowed chemists to reproduce and explain almost all of the experimental data associated with elementary atom plus diatom collisions. However, there are still a few examples where theory cannot account yet for experimental results. This is the case for the preferential population of one of the Λ-doublet states produced by chemical reactions. In particular, recent measurements of the OD( Π) product of the O(P)+D reaction have shown a clear preference for the Π (A′) Λ-doublet states, in apparent contradiction with ab initio calculations, which predict a larger reactivity on the A″ potential energy surface. Here we present a method to calculate the Λ-doublet ratio when concurrent potential energy surfaces participate in the reaction. It accounts for the experimental Λ-doublet populations via explicit consideration of the stereodynamics of the process. Furthermore, our results demonstrate that the propensity of the π (A′) state is a consequence of the different mechanisms of the reaction on the two concurrent potential energy surfaces.
Descripción8 págs.; 5 figs.; 1 tab. ; Open Access funded by Creative Commons Atribution Licence 4.0
Versión del editorhttp://doi.org/10.1038/ncomms13439
Identificadoresdoi: 10.1038/ncomms13439
issn: 2041-1723
Aparece en las colecciones: (CFMAC-IFF) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Product.pdf1,02 MBAdobe PDFVista previa
Mostrar el registro completo

Artículos relacionados:

NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.