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

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Recent Advances in the Theory of Chemical and Physical Systems

Part of the book series: Progress in Theoretical Chemistry and Physics ((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.

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Authors and Affiliations

  1. Institut Préparatoire aux Etudes d’Ingénieur, Laboratoire d’Etude des Milieux Ionisés et Réactifs (EMIR), Monastir, Tunisie

    M. BEN EL HADJ RHOUMA

  2. Faculté des Sciences de Tunis, Laboratoire de Spectroscopie Atomique et Moléculaire et Applications (LSAMA), Tunisie

    Z. BEN LAKHDAR

  3. cLaboratoire de Physique Quantique (UMR 5626 du CNRS), IRSAMC, Université Paul-Sabatier, 118 route de Narbonne, Toulouse Cedex, 31065, France

    F. SPIEGELMAN

Authors
  1. M. BEN EL HADJ RHOUMA
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  2. Z. BEN LAKHDAR
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  3. F. SPIEGELMAN
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Editor information

Editors and Affiliations

  1. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    JEAN-PIERRE JULIEN

  2. Laboratoire de Chimie Physique, CNRS and UPMC, Paris, France

    JEAN MARUANI

  3. Laboratoire d&Etudes des Propriétés Electroniques des Solides, CNRS and UJF, Grenoble, France

    DIDIER MAYOU

  4. Rutherford Appleton Laboratory, Oxfordshire, U.K.

    STEPHEN WILSON

  5. Instituto de Matemáticas y Física Fundamental, CSIC, Madrid, Spain

    GERARDO DELGADO-BARRIO

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© 2006 Springer

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HADJ RHOUMA, M.B., LAKHDAR, Z.B., SPIEGELMAN, F. (2006). ONE-ELECTRON PSEUDO-POTENTIAL INVESTIGATION OF Na(3p2P)Arn CLUSTERS: ELECTRONICALLY EXCITED ISOMERS AND EMISSION SPECTRA. In: JULIEN, JP., MARUANI, J., MAYOU, D., WILSON, S., DELGADO-BARRIO, G. (eds) Recent Advances in the Theory of Chemical and Physical Systems. Progress in Theoretical Chemistry and Physics, vol 15. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4528-X_18

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