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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

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.
OriginalsprogEngelsk
Artikelnummer02033
TidsskriftE P J Web of Conferences
Vol/bind41
Antal sider3
ISSN2100-014X
DOI
StatusUdgivet - 2013

ID: 109798061