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dc.contributor.authorKjønstad, Eirik Fadum
dc.contributor.authorKoch, Henrik
dc.date.accessioned2018-04-16T08:08:05Z
dc.date.available2018-04-16T08:08:05Z
dc.date.created2017-09-26T16:54:55Z
dc.date.issued2017
dc.identifier.citationJournal of Physical Chemistry Letters. 2017, 8 (19), 4801-4807.nb_NO
dc.identifier.issn1948-7185
dc.identifier.urihttp://hdl.handle.net/11250/2494159
dc.description.abstractThe 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.nb_NO
dc.language.isoengnb_NO
dc.publisherAmerican Chemical Societynb_NO
dc.titleResolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamicsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber4801-4807nb_NO
dc.source.volume8nb_NO
dc.source.journalJournal of Physical Chemistry Lettersnb_NO
dc.source.issue19nb_NO
dc.identifier.doi10.1021/acs.jpclett.7b02118
dc.identifier.cristin1498540
dc.description.localcode© American Chemical Society 2017. This is the authors accepted and refereed manuscript to the article. Locked until 19.9.2018 due to copyright restrictions.nb_NO
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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