Quantum-dynamical modeling of the Rydberg to valence excited-state internal conversion in cyclobutanone and cyclopentanone

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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

ID: 109798061