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  Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model

Klaffki, N., Weingart, O., Garavelli, M., & Spohr, E. (2012). Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model. Physical Chemistry Chemical Physics, 14(41), 14299-14305. doi:10.1039/c2cp41994g.

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 Creators:
Klaffki, Nicole1, Author
Weingart, Oliver2, 3, Author              
Garavelli, Marco4, Author
Spohr, Eckhard5, Author
Affiliations:
1Universität Duisburg Essen, Fak Chem, Lehrstuhl Theoretische Chemie, D-45141 Essen, ou_persistent22              
2Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1445590              
3Universität Düsseldorf, Institut für theoretische Chemie & Computerchemie, Universitätsstraße 1, D-42250 Düsseldorf, ou_persistent22              
4Universität Bologna, Dipartimento Chim G Ciamician, I-40126 Bologna, Italy, ou_persistent22              
5Universität Duisburg Essen, Ctr Computat Sci & Simulat, D-45141 Essen, ou_persistent22              

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Free keywords: MOLECULAR-DYNAMICS; PHOTOISOMERIZATION; CHROMOPHORE; SIMULATION; ISOMERIZATION; SYSTEMS; VISION
 Abstract: Zero point energy and classical thermal sampling techniques are compared in semi-classical photodynamics of the pentadienyliminium cation, a minimal retinal model. Using both methods, the effects of vibrational hydrogen-out-of-plane (HOOP) excitations on the photo-reactivity are probed at the ab initio CASSCF level. With 2376 individual trajectories the calculations reveal a clear picture of the relation between the excited state reaction coordinate, surface crossing and product generation. The productivity is strongly coupled with hydrogen torsion and the number of hopping attempts before the molecule finally decays.

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 Dates: 2012-06-122012-08-302012-08-30
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISSN: 1463-9076
DOI: 10.1039/c2cp41994g
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Pages: - Volume / Issue: 14 (41) Sequence Number: - Start / End Page: 14299 - 14305 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1