Title: Potential energy curves, permanent and transition dipole moments for numerous electronic excited states of CaAr

Authors: Walid Gaied, Brahim Oujia

Addresses: Laboratoire de Physique Quantique, Departement de Physique, Faculte des Sciences de Monastir, Avenue de l'Environnement, 5019 Monastir, Tunisia. ' Laboratoire de Physique Quantique, Departement de Physique, Faculte des Sciences de Monastir, Avenue de l'Environnement, 5019 Monastir, Tunisia

Abstract: The adiabatic potential energy curves and the permanent and transition dipole moments of the low-lying electronic states of the CaAr molecule dissociating into Ca(4s,3d,4p,5s,4d,5p,4f,6s) + Ar have been investigated. The electronic structure of the Ca-Ar molecule is calculated using [Ca2+] and [Ar] core pseudopotentials complemented by the core polarisation operators with both atoms and full configuration interactions through the CIPSI quantum chemistry methods. The potential energy curves and the spectroscopic constants of all CaAr states dissociating into atomic configurations ranging from the ground state 4s to excited states 6s are determined. The derived spectroscopic constants of the ground state and lower excited states are in good agreement with available experimental and theoretical works. The position of the avoided crossings is used to evaluate the transition dipole moment of the vibrational levels trapped in the excited states for the first time.

Keywords: pseudopotentials; potential energy curves; permanent dipole moments; transition dipole moments; alkali rare-gas; calcium; argon; nanotechnology; CaAr molecules; electronic excited states.

DOI: 10.1504/IJNP.2010.034849

International Journal of Nanoparticles, 2010 Vol.3 No.2, pp.160 - 172

Received: 16 Oct 2009
Accepted: 22 Mar 2010
Published online: 25 Aug 2010 *

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