Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model
Abstract
Zero point energy and classical thermal sampling techniques are compared in semi-classical photodynamics of the pentadienyliminium
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* Corresponding authors
a
Lehrstuhl für Theoretische Chemie, Fakultät für Chemie, Universität Duisburg-Essen, D-45141 Essen, Germany
E-mail:
eckhard.spohr@uni-due.de, nicole.klaffki@uni-due.de
Fax: +49 201 183 2656
Tel: +49 201 183 2360
b Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim a. d, Ruhr, Germany
c
Institut für Theoretische Chemie und Computerchemie, Heinrich-Heine Universität Düsseldorf, Universitätsstr. 1, D-42250 Düsseldorf, Germany
E-mail:
Oliver.Weingart@uni-duesseldorf.de
d
Università degli Studi di Bologna, Dipartimento di Chimica “G. Ciamician”, Via Selmi, 2, Bologna, Italy
E-mail:
marco.garavelli@unibo.it
e Center for Computational Sciences and Simulations (CCSS), Universität Duisburg-Essen, Germany
Zero point energy and classical thermal sampling techniques are compared in semi-classical photodynamics of the pentadienyliminium
N. Klaffki, O. Weingart, M. Garavelli and E. Spohr, Phys. Chem. Chem. Phys., 2012, 14, 14299 DOI: 10.1039/C2CP41994G
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