The European Physical Journal D

, Volume 52, Issue 1, pp 55–58

Modelling singly ionized coronene clusters

Structure and Thermodynamics of Free Clusters

DOI: 10.1140/epjd/e2008-00280-2

Cite this article as:
Rapacioli, M. & Spiegelman, F. Eur. Phys. J. D (2009) 52: 55. doi:10.1140/epjd/e2008-00280-2

Abstract

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 

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2009

Authors and Affiliations

  1. 1.Université de Toulouse, UPS, LCPQ (Laboratoire de Chimie et Physique Quantiques)ToulouseFrance
  2. 2.CNRS, Laboratoire de Chimie et Physique QuantiqueToulouseFrance

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