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  Tracking an electronic wave packet in the vicinity of a conical intersection

Qi, D.-L., Duan, H.-G., Sun, Z.-R., Miller, R. J. D., & Thorwart, M. (2017). Tracking an electronic wave packet in the vicinity of a conical intersection. The Journal of Chemical Physics, 147: 074101. doi:10.1063/1.4989462.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-8078-E Version Permalink: http://hdl.handle.net/21.11116/0000-0004-932B-6
Genre: Journal Article

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1.4989462.pdf (Publisher version), 6MB
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https://dx.doi.org/10.1063/1.4989462 (Publisher version)
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 Creators:
Qi, Da-Long1, 2, Author
Duan, Hong-Guang2, 3, 4, Author              
Sun, Zhen-Rong1, Author
Miller, R. J. Dwayne2, 4, 5, Author              
Thorwart, Michael3, 4, Author
Affiliations:
1State Key Laboratory of Precision Spectroscopy, School of Physics and Material Science, East China Normal University, 3663 North Zhongshan Road, 200062 Shanghai, China, ou_persistent22              
2Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
3I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, 20355 Hamburg, Germany, ou_persistent22              
4The Hamburg Center for Ultrafast Imaging, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
5The Departments of Chemistry and Physics, University of Toronto, 80 St. George Street, Toronto, Ontario M5S 3H6, Canada, ou_persistent22              

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Free keywords: Wave mechanics; Potential energy surfaces; Photochemical reactions; Tunneling; Photodetectors
 Abstract: This work treats the impact of vibrational coherence on the quantum efficiency of a dissipative electronic wave packet in the vicinity of a conical intersection by monitoring the time-dependent wave packet projection onto the tuning and the coupling mode. The vibrational coherence of the wave packet is tuned by varying the strength of the dissipative vibrational coupling of the tuning and the coupling modes to their thermal baths. We observe that the most coherent wave packet yields a quantum efficiency of 93%, but with a large transfer time constant. The quantum yield is dramatically decreased to 50% for a strongly damped incoherent wave packet, but the associated transfer time of the strongly localized wave packet is short. In addition, we find for the strongly damped wave packet that the transfer occurs via tunneling of the wave packet between the potential energy surfaces before the seam of the conical intersection is reached and a direct passage takes over. Our results provide direct evidence that vibrational coherence of the electronic wave packet is a decisive factor which determines the dynamical behavior of a wave packet in the vicinity of the conical intersection.

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Language(s): eng - English
 Dates: 2017-08-012017-08-012017-08-21
 Publication Status: Published in print
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4989462
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 7 Volume / Issue: 147 Sequence Number: 074101 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: /journals/resource/954922836226