Kuhlman, T. S.2; Sauer, Stephan P. A.3; Solling, T. I.3; Møller, Klaus Braagaard2
1 Physical and Biophysical Chemistry, Department of Chemistry, Technical University of Denmark2 Department of Chemistry, Technical University of Denmark3 University of Copenhagen
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.
E P J Web of Conferences, 2013, Vol 41
Main Research Area:
18th International Conference on Ultrafast Phenomena (UP 2012)