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Simulating the photoelectron spectra of rare-gas clusters

J. Chem. Phys. 122, 244717 (2005); doi:10.1063/1.1931527

Published 5 July 2005

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François G. Amar, James Smaby, and Thomas J. Preston
Department of Chemistry, University of Maine, Orono, Maine 04469-5706
Motivated by the recent experiments of the Swedish group [M. Tchaplyguine, R. R. Marinho, M. Gisselbrecht et al., J. Chem. Phys. 120, 345 (2004)], we simulate the photoelectron spectra of pure xenon and argon clusters. The clusters are modeled using molecular dynamics with Hartree–Fock-dispersion type pair potentials while the spectrum is calculated as the sum of final state energy shifts of the atoms ionized within the cluster relative to the isolated gas phase ion. A self-consistent polarization formalism is used. Since signal electrons must travel through the cluster to reach the detector, we have accounted for the attenuation of the signal intensity by integrating an exponentially decaying scattering expression over the geometry of the cluster. Several different approaches to determining the required electron mean free paths (as a function of electron kinetic energy) are considered. Our simulated spectra are compared to the experimental results. ©2005 American Institute of Physics
History: Received 2 March 2005; accepted 21 April 2005; published 5 July 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/244717/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Mr
    Spectroscopy and geometrical structure of atomic and molecular clusters
  • 33.60.-q
    Photoelectron spectra of molecules
  • 33.70.Jg
    Molecular line and band widths, shapes, and shifts
  • 31.15.Ne
    Self-consistent-field methods (atoms and molecules)
  • 31.15.Qg
    Molecular dynamics and other numerical methods (atoms and molecules)
  • YEAR: 2005

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PUBLICATION DATA

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

REFERENCES (38)
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  1. T. E. Gough, D. G. Knight, and G. Scoles, Chem. Phys. Lett. 97 155 (1983);
  2. F.G. Amar, S. Goyal, D.J. Levandier et al., in Clusters of Atoms and Molecules II: Solvation and Chemistry of Free Clusters, and Embedded, Supported, and Compressed Clusters, edited by H. Haberland (Springer, Berlin, 1994), Vol. 56, p. 19;
  3. S. Goyal, G. N. Robinson, D. L. Schutt et al., J. Phys. Chem. 95, 4186 (1991).
  4. H. Vach, Trends Chem. Phys. 8, 19 (2000);
  5. J. Chem. Phys. 111, 3536 (1999).
  6. J. Farges, B. Raoult, and G. Torchet, J. Chem. Phys. 59, 3454 (1973);
    7. J. Farges, M.-F. de Feraudy, B. Raoult et al., Ber. Bunsenges. Phys. Chem. 88, 211 (1984);
    G. Torchet, J. Farges, M.-F. de Feraudy et al., The Chemical Physics of Atomic and Molecular Clusters, Proceedings of the Enrico Fermi International Summer School, edited by G. Scoles (North-Holland, Amsterdam, 1990), Vol. 107, p. 513.
  7. J. Farges, M. F. De Feraudy, B. Raoult et al., J. Chem. Phys. 78, 5067 (1983);
    8. 84, 3491 (1986).
  8. J. D. Honeycutt and H. C. Andersen, J. Chem. Phys. 91, 4950 (1987).
  9. J. Xie, J. A. Northby, D. L. Freeman et al., J. Chem. Phys. 91, 612 (1989).
  10. B. W. van de Waal, Phys. Rev. Lett. 76, 1083 (1996).
  11. B. W. van de Waal, G. Torchet, and M. F. de Feraudy, Chem. Phys. Lett. 331, 57 (2000).
  12. J. P. K. Doye and D. J. Wales, Z. Phys. D: At., Mol. Clusters 40, 194 (1997).
  13. D.J. Wales, Energy Landscapes (Cambridge University Press, Cambridge, 2003).
  14. J. P. Doye and F. Calvo, J. Chem. Phys. 116, 8307 (2002).
  15. O. Bjorneholm, F. Federmann, F. Fossing et al., Phys. Rev. Lett. 74, 3017 (1995);
    16. O. Bjorneholm, Surf. Rev. Lett. 9, 2 (2002);
    G. Ohrwall, M. Tchaplyguine, M. Gisselbrecht et al., J. Phys. B 36, 3937 (2003);
    M. Tchaplyguine, R. Feifel, R. R. Marinho et al., Chem. Phys. 289, 3 (2003).
  16. M. Tchaplyguine, R. R. Marinho, M. Gisselbrecht et al., J. Chem. Phys. 120, 345 (2004).
  17. M. Lundwall, M. Tchaplyguine, G. Ohrwall et al., presented at the ISSPIC 11, Strasbourg, France, 2002 (unpublished).
  18. M. Tchaplyguine, M. Lundwall, M. Gisselbrecht et al., Phys. Rev. A 69, 031201 (2004).
  19. R.A. Aziz, in Inert Gases, Springer Series in Chemical Physics, edited by M. Klein (Springer, Berlin, 1984), p. 5.
  20. A. K. Dham, W. J. Meath, A. R. Allnatt et al., Chem. Phys. 142, 173 (1990).
  21. R. A. Aziz and H. H. Chen, J. Chem. Phys. 67, 5719 (1977).
  22. F. Abraham, Homogeneous Nucleation Theory: The Pretransition Theory of Vapor Condensation (Academic, New York, 1974).
  23. For Xe, our temperature/time schedule (K/ps) was (600/50)-->(400/25)-->(250/25)-->(150/50)-->(75/50) while for Ar the corresponding schedule was (350/50)-->(200/25)-->(125/25)-->(75/50)-->(30/50).
  24. W.H. Press, B.P. Flannery, S.A. Teukolsky et al., Numerical Recipes: The Art of Scientific Computing (Cambridge University Press, Cambridge, 1986).
  25. D.R. Lide, Handbook of Chemistry and Physics, 71st ed. (CRC, Boca Raton, FL, 1990).
  26. L. Perera and F. G. Amar, J. Chem. Phys. 89, 7354 (1989).
  27. C.J. F. Bottcher, O.C. van Belle, P. Bordewijk et al., Theory of Electric Polarization, 2nd ed. (Elsevier Scientific, Amsterdam, 1973).
  28. E. Pollock and B. Alder, Phys. Rev. Lett. 41, 903 (1978).
  29. A. Jablonski and C. J. Powell, J. Electron Spectrosc. Relat. Phenom. 100, 137 (1999).
  30. S. Tanuma, C. J. Powell and D. R. Penn, Surf. Interface Anal. 21, 165 (1994).
  31. S. Tougard, QUASES-IMFP-TPP2M (http://www.quases.com/QUASESIMFPTPP2M/QUASESIMFPTPP2home.htm, 2004).
  32. G. Baldini, Phys. Rev. 128, 1562 (1962).
  33. B. Plenkiewicz, P. Plenkiewicz, and J. P. Jay-Gerin, Phys. Rev. B 33, 5744 (1986);
    34. N. Schwentner, ibid. 14, 5490 (1976).
  34. B. H. Armstrong, J. Quant. Spectrosc. Radiat. Transf. 7, 61 (1967).
  35. M. Lundwall, private communication, 2003.
  36. B. Kassuhlke, R. Romberg, P. Averkamp et al., Phys. Rev. Lett. 81, 2771 (1998).
  37. J. Farges, M. F. de Feraudy, B. Raoult et al., Jerusalem Symp. Quantum Chem. Biochem. 20, 113 (1987).
  38. F.G. Amar and J. Smaby (unpublished).
  39. W. Polak and A. Patrykiejew, Phys. Rev. B 67, 115402 (2003).
  40. F. Balleto, C. Mottet, and R. Ferrando, Phys. Rev. Lett. 90, 135504 (2003).
  41. I. Bormann, Digitizeit (http://www.digitizeit.de, 2003).

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