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Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

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Authors:
  • Kuhlman, Thomas Scheby ;
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    Department of Chemistry, Technical University of Denmark
  • Sauer, Stephan P.A. ;
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    University of Copenhagen
  • Sølling, Theis I. ;
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    University of Copenhagen
  • Møller, Klaus Braagaard
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    Orcid logo0000-0002-9797-7437
    Department of Chemistry, Technical University of Denmark
Subtitle:
the internal conversion processes of cycloketones
DOI:
10.1063/1.4742313
Abstract:
In this paper, we discern two basic mechanisms of internal conversion processes; one direct, where immediate activation of coupling modes leads to fast population transfer and one indirect, where internal vibrational energy redistribution leads to equidistribution of energy, i.e., ergodicity, and slower population transfer follows. Using model vibronic coupling Hamiltonians parameterized on the basis of coupled-cluster calculations, we investigate the nature of the Rydberg to valence excited-state internal conversion in two cycloketones, cyclobutanone and cyclopentanone. The two basic mechanisms can amply explain the significantly different time scales for this process in the two molecules, a difference which has also been reported in recent experimental findings [T. S. Kuhlman, T. I. Sølling, and K. B. Møller, ChemPhysChem. 13, 820 (2012)]
Type:
Journal article
Language:
English
Published in:
Journal of Chemical Physics, 2012, Vol 137, Issue 22
Keywords:
The Faculty of Science; Quantum Chemistry; Non-ergodic; intramolecular dynamics; wave packet; Multi-configuration time-dependent Hartree
Main Research Area:
Science/technology
Publication Status:
Published
Review type:
Peer Review
Submission year:
2012
Scientific Level:
Scientific
ID:
234385404

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