Recoil by Auger electrons: Theory and application

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 term...

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Bibliographic Details
Published in:The Journal of chemical physics 2009-10, Vol.131 (16), p.164301-164301-13
Main Authors: Demekhin, Ph V., Scheit, S., Cederbaum, L. S.
Format: Article
Language:English
Subjects:
ACCOUNTING
ATOMIC AND MOLECULAR PHYSICS
AUGER EFFECT
CALCULATION METHODS
DECAY
DIAGRAMS
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY
ENERGY LEVELS
EQUATIONS
EXCITED STATES
FERMIONS
FLUIDS
GASES
INFORMATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
LEPTONS
MATRIX ELEMENTS
MOLECULAR DYNAMICS METHOD
MOLECULES
MOMENTUM TRANSFER
NEON
NONMETALS
NUCLEAR PHYSICS AND RADIATION PHYSICS
NUCLEI
POTENTIAL ENERGY
RARE GASES
RECOILS
SPECTRA
VIBRATIONAL STATES
WAVE PACKETS
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Summary: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 - L L 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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3250348