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Are structures with Al–H bonds represented in the photoelectron spectrum of Al3O4H<sub>2</sub><sup>-</sup>?

J. Chem. Phys. 124, 214304 (2006); doi:10.1063/1.2189858

Published 5 June 2006

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Alfredo Guevara-García and Ana Martínez
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior sin numero, Ciudad Universitaria, P.O., Box 70-360, Coyoacán 04510, Distrito Federal, México

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Photoelectron spectra of Al3O4H<sub>2</sub><sup>-</sup> clusters formed by reactions of Al3O<sub>3</sub><sup>-</sup> with water molecules have been interpreted recently in terms of dissociative absorption products with hydroxide and oxide anions that are coordinated to aluminum cations. Alternative isomers with Al–H bonds have lower energies, but barriers to hydrogen migrations that break O–H bonds and create Al–H bonds are high. Ab initio electron propagator calculations of the vertical electron detachment energies of the anions indicate that the species with hydrides cannot be assigned to the chief features in the photoelectron spectrum. Therefore, the previously studied dissociative absorption products are the structures that are most likely to be probed in the photoelectron spectra. ©2006 American Institute of Physics
History: Received 8 February 2006; accepted 2 March 2006; published 5 June 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/214304/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Wa
    Charged atomic and molecular clusters
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 33.60.-q
    Photoelectron spectra of molecules
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • YEAR: 2006

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0021-9606 (print)   1089-7690 (online)
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