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Journal Articles The European Physical Journal D : Atomic, molecular, optical and plasma physics Year : 2009

Modelling singly ionized coronene clusters

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.

Dates and versions

hal-00844588 , version 1 (15-07-2013)

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Mathias Rapacioli, Fernand Spiegelman. Modelling singly ionized coronene clusters. The European Physical Journal D : Atomic, molecular, optical and plasma physics, 2009, 52 (1-3), pp.55-58. ⟨10.1140/epjd/e2008-00280-2⟩. ⟨hal-00844588⟩
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