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A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Lookup NU author(s): Professor Thomas Penfold

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Abstract

We 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.

Publication metadata

Author(s): Capano G, Penfold TJ, Rothlisberger U, Tavernelli I

Publication type: Article

Publication status: Published

Journal: Chimia

Year: 2014

Volume: 68

Issue: 4

Pages: 227-230

Print publication date: 01/04/2014

Online publication date: 01/04/2014

Acceptance date: 01/04/2014

Publisher: Ingenta Connect

URL: http://dx.doi.org/10.2533/chimia.2014.227

DOI: 10.2533/chimia.2014.227

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