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Products of the addition of water molecules to Al3O3– clusters:    Structure, bonding, and electron binding energies in Al3O4H2–, Al3O5H4–, Al3O4H2, and Al3O5H4

J. Chem. Phys. 120, 7955 (2004); doi:10.1063/1.1689648

Issue Date: 1 May 2004

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Francisco J. Tenorio
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Facultad de Química, Universidad de Guanajuato, Noria Alta s/n, Guanajuato, GTO, 36050, México

Ian Murray
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701

Ana Martínez
Instituto de Investigaciones en Materiales, UNAM, Circuito Exterior s/n, C. U., P.O. Box 70-360, Coyoacán, 04510, D.F. México

Kenneth J. Klabunde and J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Two stable products of reactions of water molecules with the Al3O3– cluster, Al3O4H2– and Al3O5H4–, are studied with electronic structure calculations. There are several minima with similar energies for both anions and the corresponding molecules. Dissociative absorption of a water molecule to produce an anionic cluster with hydroxide ions is thermodynamically favored over the formation of Al3O3–(H2O)n complexes. Vertical electron detachment energies of Al3O4H2– and Al3O5H4– calculated with ab initio electron propagator methods provide a quantitative interpretation of recent anion photoelectron spectra. Contrasts and similarities in these spectra may be explained in terms of the Dyson orbitals associated with each transition energy. ©2004 American Institute of Physics.
History: Received 5 December 2003; accepted 3 February 2004
Permalink: http://link.aip.org/link/?JCPSA6/120/7955/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Jn
    Reactivity of atomic and molecular clusters
  • 82.30.Fi
    Ion–molecule, ion–ion, and charge-transfer chemical reactions
  • 82.30.Cf
    Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
  • 82.30.Lp
    Decomposition chemical reactions (pyrolysis, dissociation, and fragmentation)
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 36.40.Wa
    Charged atomic and molecular clusters
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 33.15.Fm
    Molecular bond strengths, dissociation energies
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 33.60.-q
    Photoelectron spectra of molecules
  • 33.15.Bh
    General molecular conformation and symmetry; stereochemistry
  • YEAR: 2004

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PUBLICATION DATA

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