An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters
作者： Léo Dontot , Nicolas Suaud , Mathias Rapacioli , Fernand Spiegelman
DOI: 10.1039/C5CP06344B
关键词: Excited state 、 Ab initio quantum chemistry methods 、 Cluster (physics) 、 Ab initio 、 Atomic physics 、 Potential energy 、 Tight binding 、 Ground state 、 Chemistry 、 Configuration interaction
摘要: … of cationic polycyclic aromatic hydrocarbon (PAH) clusters. While neutral species are characterized by electrostatic or dispersion bonding, singly cationic molecular clusters … clusters, or …
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