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

T. S. Kuhlman*, S. P.A. Sauer, T. I. Sølling, K. B. Møller

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Scopus citations

Abstract

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
Title of host publication18th International Conference on Ultrafast Phenomena, UP 2012
DOIs
StatePublished - 2013
Externally publishedYes

Publication series

NameEPJ Web of Conferences
Volume41
ISSN (Print)2101-6275
ISSN (Electronic)2100-014X

ASJC Scopus subject areas

  • General Physics and Astronomy

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