On the Dynamics through a Conical Intersection

Curchod, Basile F.E.; Agostini, Federica

doi:10.1021/acs.jpclett.7b00043

On the Dynamics through a Conical Intersection

Curchod, Basile F.E.; Agostini, Federica

Authors

Dr Basile Curchod basile.f.curchod@durham.ac.uk
Academic Visitor

Federica Agostini

Abstract

Conical intersections represent critical topological features of potential energy surfaces and open ultrafast nonradiative deactivation channels for photoexcited molecules. In the following, we investigate how this funneling picture is transposed in the eyes of the exact factorization formalism for a 2D model system. The exact factorization of the total molecular wave function leads to the fundamental concept of time-dependent potential energy surface and time-dependent vector potential, whose behavior during a dynamics through a conical intersection has up to now remained unexplored. Despite the fact that these quantities might be viewed as time-dependent generalizations of the adiabatic potential energy surfaces and the nonadiabatic coupling vectors, characteristic quantities appearing in the Born–Oppenheimer framework, we observe that they do not exhibit particular topological features in the region of conical intersection but still reflect the complex dynamics of the nuclear wavepacket.

Citation

Curchod, B. F., & Agostini, F. (2017). On the Dynamics through a Conical Intersection. Journal of Physical Chemistry Letters, 8(4), 831-837. https://doi.org/10.1021/acs.jpclett.7b00043

Journal Article Type	Article
Acceptance Date	Feb 2, 2017
Online Publication Date	Feb 2, 2017
Publication Date	Feb 16, 2017
Deposit Date	Nov 6, 2017
Publicly Available Date	Feb 2, 2018
Journal	Journal of Physical Chemistry Letters
Publisher	American Chemical Society
Peer Reviewed	Peer Reviewed
Volume	8
Issue	4
Pages	831-837
DOI	https://doi.org/10.1021/acs.jpclett.7b00043

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.7b00043.