https://doi.org/10.1140/epjd/e2008-00280-2
Modelling singly ionized coronene clusters
1
Université de Toulouse, UPS, LCPQ (Laboratoire de Chimie et Physique Quantiques), IRSAMC, 118 Route de Narbonne, 31062 Toulouse, France
2
CNRS, Laboratoire de Chimie et Physique Quantique, IRSAMC, 118 route de Narbonne, 31062 Toulouse, France
Corresponding author: a fernand.spiegelman@irsamc.ups-tlse.fr
Received:
19
September
2008
Published online:
24
January
2009
We introduce a model combining a density functional based tight-binding method with a configuration interaction like scheme to treat charge delocalization in ionized molecular clusters. As an application, we determine the size-evolution of some properties of stack coronene clusters, namely charge delocalization, binding energies and ionization potentials.
PACS: 36.40.Wa – Charged clusters / 34.70.+e – Charge transfer / 34.20.Gj – Intermolecular and atom-molecule potentials and forces / 98.58.Ca – Interstellar dust grains; diffuse emission; infrared cirrus
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
