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Mechanism of interatomic coulombic decay in clusters
Vitali Averbukh1, Imke B Müller, Lorenz S Cederbaum
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany.
Physical Review Letters
|February 9, 2005
Summary
Interatomic Coulombic Decay (ICD) is highly efficient in clusters. Orbital overlap significantly enhances ICD rates by 2-3 orders of magnitude, revealing a crucial factor in decay processes.
Area of Science:
- Atomic and Molecular Physics
- Quantum Chemistry
- Physical Chemistry
Background:
- Interatomic Coulombic Decay (ICD) is a known decay mechanism for inner valence vacancies in molecular systems.
- Existing models often neglect orbital overlap between cluster components, simplifying theoretical treatment.
Purpose of the Study:
- To investigate the role of orbital overlap in Interatomic Coulombic Decay (ICD) within van der Waals clusters.
- To quantify the impact of orbital overlap on ICD rates.
Main Methods:
- Theoretical calculations were performed on loosely bound van der Waals clusters.
- The study focused on analyzing the electronic structure and decay dynamics, considering orbital overlap effects.
Main Results:
- Orbital overlap is a critical factor influencing ICD in van der Waals clusters, even at equilibrium geometry.
- The inclusion of orbital overlap enhances the ICD rate by 2-3 orders of magnitude compared to estimations neglecting it.
Conclusions:
- The commonly accepted interpretation of ICD as a simple virtual photon transfer is incomplete.
- Orbital overlap dramatically increases the efficiency of Interatomic Coulombic Decay, necessitating its inclusion in theoretical models.