EPJ Web of Conferences
Volume 41, 2013XVIIIth International Conference on Ultrafast Phenomena
|Number of page(s)||3|
|Section||Atomic, Molecular and Optical Science – Gas Phase|
|Published online||13 March 2013|
Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone
1 Technical University of Denmark, Department of Chemistry, DK-2800 Kgs, Lyngby, Denmark
2 University of Copenhagen, Department of Chemistry, DK-2100, København Ø, Denmark
In this paper we present 4-state, 5-dimensional Vibronic Coupling Hamiltonians for cyclobutanone and cyclopentanone. Wave packet calculations using these Hamiltonians reveal that for cyclobutanone the (n,3s) to (n,π*) internal conversion involves direct motion in nuclear modes coupling the two states leading to fast population transfer. For cyclopentanone, internal vibrational energy redistribution is a bottleneck for activating reactive nuclear modes leading to slower population transfer.
© Owned by the authors, published by EDP Sciences, 2013
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 2.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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