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Dissociation of molecular chlorine in a Coulomb
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NRC Publications Archive Archives des publications du CNRCThis publication could be one of several versions: author's original, accepted manuscript or the publisher's version. / La version de cette publication peut être l'une des suivantes : la version prépublication de l'auteur, la version acceptée du manuscrit ou la version de l'éditeur. For the publisher's version, please access the DOI link below./ Pour consulter la version de l'éditeur, utilisez le lien DOI ci-dessous.http://doi.org/10.1103/PhysRevA.59.4512Physical Review A, 59, 6, pp. 4512-4521, 1999-06- Highly charged molecular ions are generated in Coulomb explosion experiments involving multielectron dissociative ionization, but little is known about the precise mechanisms involved in their formation. To help improve the understanding of such experiments, potential energy curves are calculated in this paper for diatomic chlorine (Cl 2 ) and its ions Cl 2 nϩ , where nϭ1, 2,3,4,6,8,10. Bound vibrational states are obtained in three low-lying electronic states for Cl 2 2ϩ and one state for Cl 2 3ϩ . Vertical excitation energies are given for stepwise excitations up to Cl 2 10ϩ . For all the ions examined there is a significant energy defect (⌬) from the corresponding Coulomb potential, in one case reaching magnitudes of over 20 eV. We analyze the origin of these energy defects in terms of residual chemical bonding, and discuss the contribution of strongly bonding configurations at short internuclear distance. Finally, we present a simple physical model which describes the qualitative behavior of ⌬(R,Q).