Issue 10, 2011
From the journal:

Physical Chemistry Chemical Physics

The temperature dependence of radiationless transition rates from ab initio computations

Raffaele Borrelliab  and  Andrea Peluso*c  

* Corresponding authors

a Dipartimento di Chimica, Università di Salerno, Salerno, Italy
E-mail: rborrelli@unisa.it
Tel: 089969593

b Institute of Physical and Theoretical Chemistry, Technical University of Munich, Germany

c Dipartimento di Chimica, Università di Salerno, SalernoItaly
E-mail: apeluso@unisa.it
Tel: 089969577

Abstract

The calculation of radiationless transition rates and of their temperature dependence from first principles is addressed by combining reliable electronic computations of the normal modes of the two electronic states with Kubo's generating function approach for the evaluation of the Franck–Condon weighted density of states. The whole sets of normal modes of the involved cofactors have been employed, taking into account the effects of nuclear equilibrium position displacements, of vibrational frequency changes, and of mixing of the normal modes. Application to the case of the elementary electron transfer step between bacteriopheophytin and ubiquinone cofactors of bacterial photosynthetic reaction centers yields a temperature dependence of the electron transfer rates in very good agreement with the experimental data.

Graphical abstract: The temperature dependence of radiationless transition rates from ab initio computations

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Article information

DOI
https://doi.org/10.1039/C0CP02307H
Article type
Paper
Submitted
28 Oct 2010
Accepted
16 Dec 2010
First published
21 Jan 2011

Phys. Chem. Chem. Phys., 2011,13, 4420-4426

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The temperature dependence of radiationless transition rates from ab initio computations

R. Borrelli and A. Peluso, Phys. Chem. Chem. Phys., 2011, 13, 4420 DOI: 10.1039/C0CP02307H

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