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Title of article :
Charge transfer excitation energies in pyridine–silver complexes studied by a QM/MM method
Author/Authors :
Arcisauskaite، نويسنده , , Vaida and Kongsted، نويسنده , , Jacob and Hansen، نويسنده , , Thorsten and Mikkelsen، نويسنده , , Kurt V.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2009
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Abstract :
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– Ag 20 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.
Journal title :
Chemical Physics Letters
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Link To Document :