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ONE-ELECTRON PSEUDO-POTENTIAL INVESTIGATION OF Na(3p2P)Arn CLUSTERS: ELECTRONICALLY EXCITED ISOMERS AND EMISSION SPECTRA

  • M. BEN EL HADJ RHOUMA
  • Z. BEN LAKHDAR
  • F. SPIEGELMAN
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 15)

Abstract

We present a quantum-classical determination of stable isomers of Na*Arn clusters with an electronically excited sodium atom in 3p2P states. The excited states of Na perturbed by the argon atoms are obtained as the eigenfunctions of a single-electron operator describing the electron in the field of a Na+ Arn core, the Na+ and Ar atoms being substituted by pseudo-potentials. These pseudo-potentials include core-polarization operators to account for polarization and correlation of the inert part with the excited electron (1, 2) . The geometry optimization of the excited states is carried out via the basin-hopping method of Wales et al. (1, 2). The present study confirms the trend for small Na*Arn clusters in 3p states to form planar structures, as proposed earlier by Tutein and Mayne (4) within the framework of a first order perturbation theory on a “Diatomics in Molecules“ type model.

Keywords

Excited State Potential Energy Surface Argon Atom Atomization Energy Sodium Atom 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2006

Authors and Affiliations

  • M. BEN EL HADJ RHOUMA
    • 1
  • Z. BEN LAKHDAR
    • 2
  • F. SPIEGELMAN
    • 3
  1. 1.Institut Préparatoire aux Etudes d’IngénieurLaboratoire d’Etude des Milieux Ionisés et Réactifs (EMIR)MonastirTunisie
  2. 2.Faculté des Sciences de TunisLaboratoire de Spectroscopie Atomique et Moléculaire et Applications (LSAMA)Tunisie
  3. 3.cLaboratoire de Physique Quantique (UMR 5626 du CNRS), IRSAMCUniversité Paul-SabatierToulouse CedexFrance

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