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Issue 41, 2012
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Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model

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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.

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

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Article information


Submitted
14 Jun 2012
Accepted
30 Aug 2012
First published
30 Aug 2012

Phys. Chem. Chem. Phys., 2012,14, 14299-14305
Article type
Paper

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

N. Klaffki, O. Weingart, M. Garavelli and E. Spohr, Phys. Chem. Chem. Phys., 2012, 14, 14299
DOI: 10.1039/C2CP41994G

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