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Sequential addition of H2O, CH3OH, and NH3 to Al3O<sub>3</sub><sup>-</sup>: A theoretical study

J. Chem. Phys. 126, 024309 (2007); doi:10.1063/1.2409293

Published 12 January 2007

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Alfredo Guevara-García and Ana Martínez
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior sin número, 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 and Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312
Photoelectron spectra of two species, Al3O3(H2O)<sub>2</sub><sup>-</sup> and Al3O3(CH3OH)<sub>2</sub><sup>-</sup>, that are produced by the addition of two water or methanol molecules to Al3O<sub>3</sub><sup>-</sup> are interpreted with density-functional geometry optimizations and electron propagator calculations of vertical electron detachment energies. In both cases, there is only one isomer that is responsible for the observed spectral features. A high barrier to the addition of a second molecule may impede the formation of Al3O3N2H<sub>6</sub><sup>-</sup> clusters in an analogous experiment with NH3. ©2007 American Institute of Physics
History: Received 16 October 2006; accepted 16 November 2006; published 12 January 2007
Permalink: http://link.aip.org/link/?JCPSA6/126/024309/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 82.30.Cf
    Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
  • 79.60.-i
    Photoemission and photoelectron spectra (condensed matter)
  • 82.80.Dx
    Chemical analytical methods involving electronic spectroscopy
  • YEAR: 2007

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PUBLICATION DATA

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