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Recoil by Auger electrons: Theory and application

J. Chem. Phys. 131, 164301 (2009); doi:10.1063/1.3250348

Published 23 October 2009

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Ph. V. Demekhin,1 S. Scheit,2 and L. S. Cederbaum3
1Institut für Physik, Experimental-Physik IV, Universität Kassel, Heinrich-Plett-Str. 40, Kassel D-34132, Germany
2Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Tokyo 153-8902, Japan
3Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, Heidelberg D-69120, Germany
General equations accounting for the molecular dynamics induced by the recoil of a fast Auger electron are presented. The implications of the degree of localization of the molecular orbitals of diatomic molecules involved in the Auger decay are analyzed. It is shown that the direct and exchange terms of the Auger transition matrix element may give rise to opposite signs and hence to opposite directions of the recoil momenta transferred to the nuclear vibrational motion. Consequently, these terms have a different impact on the recoil-induced nuclear dynamics in the final Auger decay state. The developed theory is applied to study the influence of the recoil on the interatomic Coulombic decay (ICD) following the K-LL Auger decay of the Ne dimer. Our calculations illustrate a significant effect of the recoil of nuclei on the computed wave packets propagating on the potential energy curve populated by the Auger decay. The corresponding final states of the Auger process decay further by ICD. We show that the recoil momentum imparted onto the nuclei modifies the computed ICD spectra considerably. ©2009 American Institute of Physics
History: Received 1 July 2009; accepted 29 September 2009; published 23 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164301/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.80.Eh
    Autoionization, photoionization, and photodetachment of molecules
  • 21.10.Re
    Nuclear collective levels
  • 21.10.Sf
    Nuclear Coulomb energies, analogue states
  • YEAR: 2009

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PUBLICATION DATA

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