Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Photodissociation of vanadium, niobium, and tantalum oxide cluster cations
Transition-metal oxide clusters of the form MnOm+" align="middle"/>(M=V,Nb,Ta) are produced by laser vaporization in a pulsed nozzle cluster source and detected with time-of-flight mass spectrometry. ...
Next Article
Optical observation of the 3ssigmagF  3Piu Rydberg state of N2
Using ultrahigh-resolution 1  XUV+1  UV two-photon ionization laser spectroscopy, the F  3uX  1g+" align="middle"/>(0,0) transition of N2 has been optically obs...

Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si<sub>10</sub><sup>-</sup>

J. Chem. Phys. 123, 144314 (2005); doi:10.1063/1.2048506

Published 13 October 2005

You are not logged in to this journal. Log in

William A. Tiznado
Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

P. Fuentealba
Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Photoelectron spectra of anionic clusters of silicon require reliable theoretical calculations for their assignment and interpretation. Electron propagator calculations in the outer valence Green's-function approximation with two well-characterized, all-electron basis sets on vertical electron detachment energies (VEDEs) of anions are compared to similar calculations that employ Stuttgart pseudopotentials. Tests on Si<sub>n</sub><sup>-</sup> clusters with n=3–7 exhibit an encouraging agreement between the all-electron and pseudopotentials results and between electron propagator predictions and experiments and values obtained from coupled-cluster calculations. To illustrate the capabilities of the new approach based on a Si pseudopotential and electron propagator methods, VEDE calculations on Si<sub>10</sub><sup>-</sup> are presented. ©2005 American Institute of Physics
History: Received 22 June 2005; accepted 9 August 2005; published 13 October 2005
Permalink: http://link.aip.org/link/?JCPSA6/123/144314/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (339 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 36.40.Wa
    Charged atomic and molecular clusters
  • 32.80.Fb
    Photoionization of atoms and ions
  • 31.15.Dv
    Coupled cluster theory (atoms and molecules)
  • YEAR: 2005

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (26)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. R. R. Corderman and W. C. Lineberger, Annu. Rev. Phys. Chem. 30, 347 (1979);
  2. R.D. Mead, A.E. Stevens, and W.C. Lineberger, in Gas Phase Ion Chemistry, edited by M. T. Bowers (Academic, New York, 1984), Vol. 3, p. 214.
  3. J. V. Coe, J. T. Snodgraas, C. D. Friedhoff, K. M. McHugh, and K. H. Bowen, J. Chem. Phys. 83, 3169 (1985).
  4. J. V. Coe, J. T. Snodgrass, C. D. Friedhoff, K. M. McHugh, and K. H. Bowen, Chem. Phys. Lett. 124, 274 (1986).
  5. D. G. Leopold, J. H. Ho, and W. C. Lineberger, J. Chem. Phys. 86, 1715 (1987).
  6. O. Cheshnovsky, S. H. Yang, C. L. Pettiette, M. J. Craycraft, Y. Liu, and R. E. Smalley, Chem. Phys. Lett. 138, 119 (1987).
  7. T. N. Kitsopoulos, C. J. Chick, A. Weaver, and D. M. Neumark, J. Chem. Phys. 93, 6108 (1990).
  8. C. C. Arnold and D. M. Neumark, J. Chem. Phys. 99, 3353 (1993).
  9. C. C. Arnold and D. M. Neumark, J. Chem. Phys. 100, 3353 (1993).
  10. C. M. Rohlfing and K. Raghavachari, J. Chem. Phys. 96, 2114 (1992).
  11. C. Xu, T. R. Taylor, G. R. Burton, and D. M. Neumark, J. Chem. Phys. 108, 4 (1998).
  12. J. C. Yang, W. G. Xu, and W. S. Xiao, J. Mol. Struct. 719, 89 (2005).
  13. H. J. Zhai, A. E. Kuznetsov, A. I. Boldyrev, and L. S. Wang, ChemPhysChem 5, 1885 (2004).
  14. (a) W. von Niessen and V. G. Zakrzewski, J. Chem. Phys. 98, 1271 (1992);
    15. (b) W. von Niessen and V. G. Zakrzewski, Ber. Bunsenges. Phys. Chem. 96, 1228 (1992).
  15. (a) J. V. Ortiz, Adv. Quantum Chem. 35, 33 (1999);
    16. (b) J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley, Hoboken, New Jersey, 2004);
    (c) W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 1, 57 (1984).
    (d) J.V. Ortiz, in Computational Chemistry: Reviews of Current Trends, J. Leszczynski (World Scientific, Singapore, 1997), Vol. 2, p. 1;
    (e) P. Jorgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981);
    (f) M. F. Herman, K. F. Freed, and D. L. Yeager, Adv. Chem. Phys. 48, 1 (1981).
  16. (a) R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980);
    17. (b) T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983);
    (c) M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
    (d) A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
  17. G. Igell-Mann, H. Stoll, and H. Preuss, Mol. Phys. 65, 1321 (1988).
  18. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1998).
  19. V. E. Bazterra, M. C. Caputo, M. B. Ferraro, and P. Fuentealba, J. Chem. Phys. 117, 11158 (2002).
  20. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al., GAUSSIAN03, revision B.3, Gaussian, Inc., Pittsburg, PA, 2003.
  21. (a) H. Hotop and W. C. Lineberger, J. Phys. Chem. 4, 539 (1975);
    22. (b) H. Hotop and W. C. Lineberger, J. Phys. Chem. 14, 539 (1985).
    (c) A. Kasdan, E. Herbst, and W. C. Lineberger, J. Chem. Phys. 62, 541 (1975);
    (d) J. Thøgersen, L. D. Steele, M. Scheer, C. A. Brodie, and H. K. Haugen, J. Phys. B 29, 1323 (1996).
  22. K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 89, 2219 (1988).
  23. K. Raghavachari and C. M. Rohlfing, J. Chem. Phys. 94, 3671 (1991).
  24. R. Fournier, S. B. Sinnott, and A. E. DePristo, J. Chem. Phys. 97, 4149 (1992).
  25. B. Liu, Z. Lu, B. Pan, C. Wang, K. Ho, A. Shvartsburg, and M. F. Jarrold, J. Chem. Phys. 109, 9501 (1998).
  26. L. Kronik, R. Fromherz, E. J. Ko, G. Ganteför, and J. R. Chelikowsky, Nat. Mater. 1, 1 (2002).
  27. L. Kronik, R. Fromhertz, E. J. Ko, G. Ganteför, and J. R. Chelikowsky, Eur. Phys. J. D 24, 33 (2003).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics