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

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,n*) internal conversion involves direct motion in nuclear modes coupling the two state...

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Published inEPJ Web of conferences Vol. 41; pp. 2033 - np
Main Authors Kuhlman, T. S., Sauer, S. P. A., Sølling, T. I., Møller, K. B.
Format Journal Article
LanguageEnglish
Published EDP Sciences 01.01.2013
Subjects
Energy (nuclear)
Excitation
Internal conversion
Joining
Mathematical models
Wave packets
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Summary: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,n*) 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.
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ISBN:9782759809561
2759809560
ISSN:2100-014X
2100-014X
DOI:10.1051/epjconf/20134102033