English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/57817
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:


Communication: Theoretical exploration of AuH2, D2, and HD reactive collisions

AuthorsDorta-Urra, A. ; Zanchet, Alexandre ; Roncero, Octavio ; Aguado, Alfredo ; Armentrout, P.B.
Issue Date2011
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 135: 091102 (2011)
AbstractA quasi-classical study of the endoergic Au(1S) H 2(X1g+) → AuH (2) H(2S) reaction, and isotopic variants, is performed to compare with recent experimental results [F. Li, C. S. Hinton, M. Citir, F. Liu, and P. B. Armentrout, J. Chem. Phys. 134, 024310 (2011)].10.1063/1.3514899 For this purpose, a new global potential energy surface has been developed based on multi-reference configuration interaction ab initio calculations. The quasi-classical trajectory results show a very good agreement with the experiments, showing the same trends for the different isotopic variants of the hydrogen molecule. It is also found that the total dissociation into three fragments, AuHH, is the dominant reaction channel for energies above the H 2 dissociation energy. This results from a well in the entrance channel of the potential energy surface, which enhances the probability of H-Au-H insertion. © 2011 American Institute of Physics.
Identifiersdoi: 10.1063/1.3635772
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
Files in This Item:
File Description SizeFormat 
Dorta.pdf1,08 MBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.