期刊
EUROPEAN PHYSICAL JOURNAL D
卷 52, 期 1-3, 页码 55-58出版社
SPRINGER
DOI: 10.1140/epjd/e2008-00280-2
关键词
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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.
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