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Related Experiment Videos

On the interatomic Coulombic decay in the Ne dimer.

S Scheit1, V Averbukh, H-D Meyer

  • 1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. Simona.Scheit@tc.pci.uni-heidelberg.de

The Journal of Chemical Physics
|October 30, 2004
PubMed
Summary

Interatomic Coulombic decay (ICD) in neon dimers was studied. Computational results closely match experimental data, confirming the predicted decay dynamics and providing insights into fragment kinetic energy.

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Area of Science:

  • Atomic and Molecular Physics
  • Quantum Chemistry
  • Chemical Physics

Background:

  • Interatomic Coulombic decay (ICD) is a de-excitation mechanism in weakly bound systems.
  • Understanding ICD is crucial for interpreting photoionization experiments of clusters.
  • Previous studies have explored ICD in various systems, but detailed comparisons with recent experiments are valuable.

Purpose of the Study:

  • To investigate the interatomic Coulombic decay (ICD) mechanism in the neon dimer (Ne2).
  • To compare computed ICD electron spectra and fragment kinetic energy release with recent experimental data.
  • To validate theoretical predictions of ICD dynamics in Ne2.

Main Methods:

  • * Ab initio quantum chemical calculations were performed.

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  • * Time-dependent configuration interaction (TD-CI) methods were used to simulate the ICD process.
  • * The kinetic energy release of Ne+ fragments following Coulomb explosion of Ne2(2+) was computed.
  • * Electron spectra were calculated for comparison with experimental measurements.

    • Main Results:

    • * Excellent agreement was found between computed and experimental ICD electron spectra.
    • * The calculated kinetic energy release of Ne+ fragments closely matched experimental values.
    • * The results confirm the theoretical model for ICD dynamics in the neon dimer.
    • * A preliminary investigation into the effect of temperature on the electron spectrum was conducted.

    Conclusions:

    • * The study validates the theoretical understanding of interatomic Coulombic decay in Ne2.
    • * The findings reinforce the accuracy of computational methods for predicting ICD phenomena.
    • * This work provides a benchmark for future studies on ICD in noble gas dimers.