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  Impact of Vibrational Coherence on the Quantum Yield at a Conical Intersection

Duan, H.-G., Miller, R. J. D., & Thorwart, M. (2016). Impact of Vibrational Coherence on the Quantum Yield at a Conical Intersection. The Journal of Physical Chemistry Letters, 7(17), 3491-3496. doi:10.1021/acs.jpclett.6b01551.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-57B0-1 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002B-57B1-0
Genre: Journal Article

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http://dx.doi.org/10.1021/acs.jpclett.6b01551 (Publisher version)
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 Creators:
Duan, Hong-Guang1, 2, Author              
Miller, R. J. Dwayne1, 3, 4, Author              
Thorwart, Michael2, 3, Author
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, 20355 Hamburg, Germany, ou_persistent22              
3The Hamburg Center for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
4The Departments of Chemistry and Physics, University of Toronto, 80 St. George Street, Toronto, M5S 3H6 Canada, ou_persistent22              

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 Abstract: We study the vibrationally coherent quantum dynamics of an electronic wave packet in the vicinity of a conical intersection within a three-state two-mode model. By transforming the coherent tuning and coupling modes into the bath, the underdamped dynamics of the resulting effective three-state model is solved efficiently by the numerically exact hierarchy equation of motion approach. The transient excited-state absorption and two-dimensional spectra reveal the impact of vibrational coherence on the relaxation pathways of the wave packet. We find that both the quantum yield and the isomerization rate are crucially influenced by the vibrational coherence of the wave packet. A less coherent wave packet can traverse the conical intersection more rapidly, while the resulting quantum yield is smaller. Finally, we show that repeated passages of the wave packet through the conical intersection can lead to measurable interference effects in the form of Stueckelberg oscillations.

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Language(s): eng - English
 Dates: 2016-07-152016-08-222016-08-222016-09-01
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.jpclett.6b01551
 Degree: -

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Title: The Journal of Physical Chemistry Letters
  Abbreviation : J. Phys. Chem. Lett.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 7 (17) Sequence Number: - Start / End Page: 3491 - 3496 Identifier: CoNE: /journals/resource/1948-7185