Toggle Main Menu Toggle Search

Open Access padlockePrints

The Newcastle University research output collection, currently available on ePrints, will shortly be moving to a new open repository platform, Figshare. To prepare for the data migration we have paused adding new content to ePrints, and will resume once the new repository is launched. During this time you will continue to have access to ePrints (but no new content will appear). We will share updates here when available.

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

Lookup NU author(s): Professor Thomas PenfoldORCiD

Downloads

Full text for this publication is not currently held within this repository. Alternative links are provided below where available.

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

Altmetrics

Altmetrics provided by Altmetric

Share