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Magnetically induced current densities in Al<sub>4</sub><sup>2-</sup> and Al<sub>4</sub><sup>4-</sup> species studied at the coupled-cluster level
Magnetically induced current densities in the four-membered rings of Al42-" align="middle"/> and Al44-" align="middle"/> species have been calculated at the coupled-cluster singles and doubles (CCSD) ...
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Addition of water, methanol, and ammonia to Al3O<sub>3</sub><sup>-</sup> clusters: Reaction products, transition states, and electron detachment energies

J. Chem. Phys. 122, 214309 (2005); doi:10.1063/1.1926279

Published 6 June 2005

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Alfredo Guevara-García and Ana Martínez
Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior s/n, Ciudad Universitaria, P.O. Box 70-360, Coyoacán 04510, Distrito Federal Mexico

J. V. Ortiz
Department of Chemistry, Kansas State Universíty, Manhattan, Kansas 66506-3701
Products of reactions between the book and kite isomers of Al3O<sub>3</sub><sup>-</sup> and three important molecules are studied with electronic structure calculations. Dissociative adsorption of H2O or CH3OH is highly exothermic and proton-transfer barriers between anion-molecule complexes and the products of these reactions are low. For NH3, the reaction energies are less exothermic and the corresponding barriers are higher. Depending on experimental conditions, Al3O<sub>3</sub><sup>-</sup> (NH3) coordination complexes or products of dissociative adsorption may be prepared. Vertical electron detachment energies of stable anions are predicted with ab initio electron propagator calculations and are in close agreement with experiments on Al3O<sub>3</sub><sup>-</sup> and its products with H2O and CH3OH. Changes in the localization properties of two Al-centered Dyson orbitals account for the differences between the photoelectron spectra of Al3O<sub>3</sub><sup>-</sup> and those of the product anions. ©2005 American Institute of Physics
History: Received 22 February 2005; accepted 12 April 2005; published 6 June 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/214309/1
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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.Lp
    Decomposition chemical reactions (pyrolysis, dissociation, and fragmentation)
  • 82.20.Hf
    Product distribution in chemical kinetics
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 82.65.+r
    Surface and interface chemistry; heterogeneous catalysis at surfaces
  • 34.50.Dy
    Interactions of atoms and molecules with surfaces; photon and electron emission; neutralization of ions
  • 82.33.Hk
    Chemical reactions on clusters
  • 68.43.Bc
    Ab initio calculations of adsorbate structure and reactions
  • YEAR: 2005

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PUBLICATION DATA

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