Journal article

A vibronic coupling model to study the nonadiabatic dynamics of polyenes

Abstract:: We develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum-classical dynamics methods against fully quantum simulations. We find that surface-hopping methods describe short times more accurately than multitrajectory Ehrenfest. None of the quantum-classical methods studied obtain the longtime population oscillations found in fully quantum simulations. Varying the parameters of the LVC Hamiltonian, we find that surface hopping reproduces the correct trends in the long-time dynamics across a wide range of parameters, but generally overestimates the degree of internal conversion. On the other hand, multi-trajectory Ehrenfest gives more accurate long-time populations in proximity to the hexatriene parameter set.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Georges, T., Summerley, L., Runeson, J., & Barford, W. (2026). A vibronic coupling model to study the nonadiabatic dynamics of polyenes. Journal of Physical Chemistry A.

MLA Style

Georges, T, et al. “A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.” Journal of Physical Chemistry A, 2026.

Chicago Style

Georges, T, L Summerley, J Runeson, and W Barford. 2026. “A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.” Journal of Physical Chemistry A.
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Files:: Georges_et_al_2026_A_vibronic_coupling.pdf

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Publisher copy:: 10.1021/acs.jpca.6c00402

Authors

+ Georges, T More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Sub-Department of Physical and Theoretical Chemistry
Role:: Author
ORCID:: 0000-0003-4458-6819

+ Summerley, L More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Sub department:: Sub-Department of Physical and Theoretical Chemistry
Role:: Author
ORCID:: 0009-0005-7210-9595

+ Runeson, J More by this author

Role:: Author

+ Barford, W More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Chemistry
Oxford college:: Balliol College
Role:: Author
ORCID:: 0000-0002-7223-686X

Publisher:: American Chemical Society
Journal:: Journal of Physical Chemistry A More from this journal
Publication date:: 2026-03-18
Acceptance date:: 2026-02-23
DOI:: 10.1021/acs.jpca.6c00402
EISSN:: 1520-5215
ISSN:: 1089-5639

Language:: English
Pubs id:: 2379438
Local pid:: pubs:2379438
Deposit date:: 2026-02-20
ARK identifier:: ark:/29072/ora_1d93ca70bb7c41d0b819601f5305a8cf

Terms of use

Copyright holder:: Georges et al
Copyright date:: 2026
Rights statement:: © 2026 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0 .

Licence:: CC Attribution (CC BY)

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