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Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Rydberg states of small NaAr(n)* clusters
M Ben El Hadj Rhouma1, Z Ben Lakhdar, H Berriche
1Laboratoire d'Etudes des Milieux Ionisés et Réactifs (EMIR), Institut Préparatoire aux Etudes d'Ingénieurs, 5019 Monastir, Tunisia.
The Journal of Chemical Physics
|September 13, 2006
Summary
Electronically excited sodium-argon clusters (NaAr(n)*) in 4s or 5s states become stable, unlike their ground state. These stable isomers form sodium-centered structures, resembling Rydberg states with a solvated sodium ion core.
Area of Science:
- Physical Chemistry
- Atomic and Molecular Physics
- Computational Chemistry
Background:
- Ground state sodium-argon (NaAr(n)) clusters are weakly bound van der Waals complexes.
- Sodium atoms typically reside on the surface of argon clusters in their ground state.
Purpose of the Study:
- Investigate the stability and geometric properties of 4s and 5s Rydberg excited states in NaAr(n)* clusters.
- Analyze the relationship between electronic excitation and cluster geometry as a function of cluster size (n ≤ 10).
Main Methods:
- Employed a pseudopotential quantum-classical method for theoretical investigation.
- Analyzed cluster isomers for stability against dissociation in excited states.
Main Results:
- Small NaAr(n)* clusters (n ≤ 10) in 4s or 5s excited states exhibit stable isomers, contrasting with ground-state clusters.
- Stable exciplex isomers adopt sodium-centered structures with topologies similar to NaAr(n)+ ions at higher excitation levels.
Conclusions:
- The observed stability and structure are consistent with a Rydberg-type model for excited NaAr(n)* clusters.
- Excited clusters can be described as a central sodium ion (Na+) solvated by an argon shell, with a diffuse electron orbiting the core.
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