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Anomalous molecular dynamics in the vicinity of a conical intersection
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
2013 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 101, no 4, 43001- p.Article in journal (Refereed) Published
Abstract [en]

Conical intersections between molecular electronic potential energy surfaces can greatly affect molecular dynamics and chemical properties. Molecular gauge theory is capable of explaining many of these often unexpected phenomena deriving from the physics of the conical intersection. Here we will give an example of anomalous dynamics in the paradigm E x epsilon Jahn-Teller model, which does not allow for a simple explanation in terms of standard molecular gauge theory. By introducing a dual gauge theory, we unwind this surprising behavior by identifying it with an intrinsic spin Hall effect. Thus, this work link knowledge of condensed-matter theories with non-adiabatic molecular dynamics. Furthermore, via ab initio calculations of potential energy surfaces, the findings are as well demonstrated to appear in a realistic system such as the Li-3 molecule. Copyright (C) EPLA, 2013

Place, publisher, year, edition, pages
2013. Vol. 101, no 4, 43001- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-88967DOI: 10.1209/0295-5075/101/43001ISI: 000315999100006OAI: oai:DiVA.org:su-88967DiVA: diva2:615885
Funder
Swedish Research Council
Note

AuthorCount:3;

Available from: 2013-04-12 Created: 2013-04-08 Last updated: 2017-12-06Bibliographically approved

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