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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)
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