Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method

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• 作者：Vaida Arcisauskaite ; Jacob Kongsted ; Thorsten Hansen ; Kurt V. Mikkelsen
• 刊名：Chemical Physics Letters
• 出版年：2009
• 出版时间：5 March 2009
• 年：2009
• 卷：470
• 期：4-6
• 页码：285-288
• 全文大小：244 K

文摘

We utilize a density functional theory (DFT) based quantum mechanical/molecular mechanical (QM/MM) approach for the investigation of charge transfer (CT) excitation energies in molecule–metal systems. We perform calculations on a pyridine–Ag₂₀ system treating the most distant, with respect to pyridine, silver atoms using molecular mechanics by assigning atomic polarizabilities to each of these silver atoms. We investigate how additional silver layers affect the CT excitation energy and conclude that the CT excitation energy levels off while enlarging the silver cluster.