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Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics

Kjønstad, Eirik Fadum; Koch, Henrik
Journal article, Peer reviewed
Accepted version
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URI
http://hdl.handle.net/11250/2494159
Date
2017
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  • Publikasjoner fra CRIStin - NTNU [26648]
Original version
Journal of Physical Chemistry Letters. 2017, 8 (19), 4801-4807.   10.1021/acs.jpclett.7b02118
Abstract
The motion of electrons and nuclei in photochemical events often involves conical intersections, or degeneracies between electronic states. They serve as funnels in nuclear relaxation processes where the electrons and nuclei couple nonadiabatically. Accurate ab initio quantum chemical models are essential for interpreting experimental measurements of such phenomena. In this Letter, we resolve a long-standing problem in coupled cluster theory, presenting the first formulation of the theory that correctly describes conical intersections between excited electronic states of the same symmetry. This new development demonstrates that the highly accurate coupled cluster theory can be applied to describe dynamics on excited electronic states involving conical intersections.
Publisher
American Chemical Society
Journal
Journal of Physical Chemistry Letters

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