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Title

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.
URIhttp://hdl.handle.net/10261/57817
DOI10.1063/1.3635772
Identifiersdoi: 10.1063/1.3635772
issn: 0021-9606
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