A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex
Keywords:Cu(i)-phenanthroline complex, Multi-configuration time-dependent hartree, Nonadiabatic, Vibronic coupling hamiltonian, Time-dependent density functional theory
AbstractWe present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited [Cu(dmp)2]+, (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to those observed experimentally. The potential energy surfaces (PES) and nonadiabatic couplings for these modes are computed and provide a first interpretation of the nonadiabatic relaxation mechanism. The Hamiltonian incorporates both the low lying singlet and triplet states, which will make it possible to follow the dynamics from the photoexcitation event to the initial stages of intersystem crossing.
How to Cite
G. Capano, T. J. Penfold, U. Röthlisberger, I. Tavernelli, Chimia 2014, 68, 227, DOI: 10.2533/chimia.2014.227.
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