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Electron binding energies and Dyson orbitals of Al5O<sub>m</sub><sup>-</sup> (m=3,4,5) and Al5O5H<sub>2</sub><sup>-</sup>

J. Chem. Phys. 127, 234302 (2007); doi:10.1063/1.2806845

Published 18 December 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 Umversitaria, P.O. Box 70-360 Coyoacán, 04510 Distrito Federal, Mexico

J. V. Ortiz
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA
Photoelectron spectra of Al5O<sub>m</sub><sup>-</sup> (m=3–5) and of the anion produced by the dissociative adsorption of a water molecule by Al5O<sub>4</sub><sup>-</sup> are interpreted with density-functional geometry optimizations and electron-propagator calculations of vertical electron detachment energies. For Al5O<sub>3</sub><sup>-</sup>, Al5O<sub>4</sub><sup>-</sup>, and Al5O5H<sub>2</sub><sup>-</sup>, the observed signals may be attributed to the most stable isomer of each anion. For Al5O<sub>5</sub><sup>-</sup>, the features in the photoelectron spectrum are due to three almost isoenergetic isomers. ©2007 American Institute of Physics
History: Received 30 July 2007; accepted 16 October 2007; published 18 December 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/234302/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.15.Ry
    Molecular ionization potentials, electron affinities, molecular core binding energy
  • 33.15.Hp
    Molecular barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
  • YEAR: 2007

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (31)
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  1. S. R. Desai, H. Wu, C. M. Rohlfing, and L. S. Wang, J. Chem. Phys. 106, 1309 (1997).
  2. H. Wu, X. Li, X. B. Wang, C. F. Ding, and L. S. Wang, J. Chem. Phys. 109, 449 (1998).
  3. F. A. Akin and C. C. Jarrold, J. Chem. Phys. 118, 1773 (2003).
  4. F. A. Akin and C. C. Jarrold, J. Chem. Phys. 118, 5841 (2003).
  5. G. Meloni, M. J. Ferguson, and D. M. Neumark, Phys. Chem. Chem. Phys. 5, 4073 (2003).
  6. T. K. Ghanty and E. R. Davidson, J. Phys. Chem. A 103, 2867 (1999).
  7. T. K. Ghanty and E. R. Davidson, J. Phys. Chem. A 103, 8985 (1999).
  8. X. Y. Cui, I. Morrison, and J. G. Han, J. Chem. Phys. 117, 1077 (2002).
  9. A. Martínez, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A 105, 8787 (2001).
  10. A. Martínez, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A 105, 11291 (2001).
  11. A. Martínez, L. E. Sansores, R. Salcedo, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A 106, 10630 (2002).
  12. A. Martínez, F. J. Tenorio, and J. V. Ortiz, J. Phys. Chem. A 107, 2589 (2003).
  13. F. A. Akin and C. C. Jarrold, J. Chem. Phys. 120, 8698 (2004).
  14. R. B. Wyrwas, C. C. Jarrold, U. Das, and K. Ragavachari, J. Chem. Phys. 124, 201101 (2006).
  15. F. J. Tenorio, I. Murray, A. Martínez, K. J. Klabunde, and J. V. Ortiz, J. Chem. Phys. 120, 7955 (2004).
  16. A. Guevara-García, A. Martínez, and J. V. Ortiz, J. Chem. Phys. 122, 214309 (2005).
  17. A. Guevara-García, A. Martínez, and J. V. Ortiz, J. Chem. Phys. 124, 214304 (2006).
  18. A. Guevara-García, A. Martínez, and J. V. Ortiz, J. Chem. Phys. 126, 024309 (2007).
  19. U. Das, K. Ragavachari, and C. C. Jarrold, J. Chem. Phys. 122, 014313 (2005).
  20. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
  21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993);
    22. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988);
    B. Mielich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
  22. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980);
    23. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. V. R. Schleyer, J. Comput. Chem. 4, 294 (1983);
    M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984);
    A. D. McLean and G. S. Chandler, ibid. 72, 5639 (1980).
  23. C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem. 17, 49 (1996);
    24. C. Peng and H. B. Schlegel, Isr. J. Chem. 33, 449 (1993).
  24. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley, Hoboken, NJ, 2004).
  25. J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999).
  26. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
  27. J. V. Ortiz, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 1997), Vol. 2, pp. 1–61.
  28. J. V. Ortiz, J. Chem. Phys. 104, 7599 (1996).
  29. A. M. Ferreira, G. Seabra, O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, in Quantum-Mechanical Prediction of Thermochemical Data, edited by J. Cioslowski (Kluwer, Dordrecht, 2001), p. 131.
  30. N. Müller and A. Falk, BALL & STICK 3.7.6, molecular graphics software for MACOS, Johannes Kepler University, Linz, Austria, 2000.
  31. G. Schaftenaar and J. H. Noordik, J. Comput.-Aided Mol. Des. 14, 123 (2000).

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