Quantum-dynamical Modeling of the Rydberg to Valence Excited-State Internal Conversion in Cyclobutanone and Cyclopentanone

T. S. Kuhlman, Stephan P. A. Sauer, T. I. Solling, Klaus Braagaard Møller

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Abstract

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.
Original languageEnglish
Article number02033
JournalE P J Web of Conferences
Volume41
Number of pages3
ISSN2100-014X
DOIs
Publication statusPublished - 2013
Event18th International Conference on Ultrafast Phenomena (UP 2012) - Lausanne, Switzerland
Duration: 8 Jul 201213 Jul 2012
http://www.up2012.org/

Conference

Conference18th International Conference on Ultrafast Phenomena (UP 2012)
Country/TerritorySwitzerland
CityLausanne
Period08/07/201213/07/2012
Internet address

Bibliographical note

Article Number: 02033

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