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Biblos-e Archivo
Article . 2011
Data sources: Biblos-e Archivo
The Journal of Chemical Physics
Article . 2011 . Peer-reviewed
Data sources: Crossref
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Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Authors: Zanchet, Alexandre; Roncero, Octavio; Aguado Gómez, Alfredo; Armentrout, Peter B.; Dorta-Urra, Anaís;

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Abstract

A quasi-classical study of the endoergic Au+(1S) + \documentclass[12pt]{minimal}\begin{document}${\rm H}_2(X^1 \Sigma _g^+$\end{document}H2(X1Σg+) → AuH+ (2Σ+) + 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, Au++H+H, is the dominant reaction channel for energies above the H2 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.

Country
Spain
Keywords

Química

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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OpenAIRE UsageCountsViews provided by UsageCounts
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