Capano, GloriaPenfold, Thomas J.Roethlisberger, UrsulaTavernelli, Ivano2014-06-162014-06-162014-06-16201410.2533/chimia.2014.227https://infoscience.epfl.ch/handle/20.500.14299/104381WOS:000335539100009We 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.Cu(I)-phenanthroline complexMulti-configuration time-dependent HartreeNonadiabaticVibronic coupling HamiltonianTime-dependent density functional theorytext::journal::journal article::research article