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.
Originalsprog | Engelsk |
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Artikelnummer | 02033 |
Tidsskrift | E P J Web of Conferences |
Vol/bind | 41 |
Antal sider | 3 |
ISSN | 2100-014X |
DOI | |
Status | Udgivet - 2013 |
ID: 109798061