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 in | EPJ Web of conferences Vol. 41; pp. 2033 - np |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
EDP Sciences
01.01.2013
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Subjects | |
Online Access | Get full text |
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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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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISBN: | 9782759809561 2759809560 |
ISSN: | 2100-014X 2100-014X |
DOI: | 10.1051/epjconf/20134102033 |