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Recoil by Auger electrons: Theory and application
Ph V Demekhin1, S Scheit, L S Cederbaum
1Institut fur Physik, Experimental-Physik IV, Universitat Kassel, Germany. philipp.demekhin@pci.uni-heidelberg.de
The Journal of Chemical Physics
|November 10, 2009
Summary
Molecular recoil following Auger decay significantly impacts nuclear motion and interatomic Coulombic decay (ICD) spectra in diatomic molecules like the Ne dimer.
Area of Science:
- Atomic and Molecular Physics
- Quantum Chemistry
- Chemical Dynamics
Background:
- Auger decay is a fundamental process where an inner-shell vacancy is filled by an outer-shell electron, leading to the emission of another electron.
- The recoil of the emitted Auger electron can transfer momentum to the molecule, influencing its nuclear dynamics.
- Interatomic Coulombic decay (ICD) is a subsequent decay process that can occur after Auger decay, particularly in molecular systems.
Purpose of the Study:
- To develop a theoretical framework for describing molecular dynamics induced by Auger electron recoil.
- To investigate the role of molecular orbital localization in Auger decay and its effect on nuclear motion.
- To analyze the influence of nuclear recoil on interatomic Coulombic decay (ICD) spectra following K-LL Auger decay in the Ne dimer.
Main Methods:
- Derivation of general equations for molecular dynamics driven by Auger electron recoil.
- Analysis of Auger transition matrix elements, including direct and exchange terms.
- Application of the theory to the Ne dimer system, simulating wave packet propagation on potential energy curves.
- Calculation of ICD spectra influenced by nuclear recoil momentum.
Main Results:
- The direct and exchange terms in Auger decay can impart recoil momenta in opposite directions, affecting nuclear vibrational motion differently.
- Nuclear recoil significantly influences the computed wave packets in the final Auger decay state of the Ne dimer.
- Recoil momentum has a considerable effect on the calculated interatomic Coulombic decay (ICD) spectra.
Conclusions:
- The recoil of Auger electrons is a crucial factor in understanding the post-decay nuclear dynamics of molecules.
- The localization of molecular orbitals plays a key role in determining the direction and impact of recoil momentum.
- Accurate theoretical treatment of nuclear recoil is essential for predicting and interpreting ICD spectra in Auger decay processes.
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