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Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Imperial Coll London, Dept Chem, London SW7 2AZ, England..
Imperial Coll London, Dept Chem, London SW7 2AZ, England..
Imperial Coll London, Dept Chem, London SW7 2AZ, England..
Imperial Coll London, Dept Chem, London SW7 2AZ, England..
2017 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 118, no 8, 083001Article in journal (Refereed) Published
Abstract [en]

Knowledge about the electronic motion in molecules is essential for our understanding of chemical reactions and biological processes. The advent of attosecond techniques opens up the possibility to induce electronic motion, observe it in real time, and potentially steer it. A fundamental question remains the factors influencing electronic decoherence and the role played by nuclear motion in this process. Here, we simulate the dynamics upon ionization of the polyatomic molecules paraxylene and modified bismethylene-adamantane, with a quantum mechanical treatment of both electron and nuclear dynamics using the direct dynamics variational multiconfigurational Gaussian method. Our simulations give new important physical insights about the expected decoherence process. We have shown that the decoherence of electron dynamics happens on the time scale of a few femtoseconds, with the interplay of different mechanisms: the dephasing is responsible for the fast decoherence while the nuclear overlap decay may actually help maintain it and is responsible for small revivals.

Place, publisher, year, edition, pages
2017. Vol. 118, no 8, 083001
National Category
Chemical Sciences Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-318957DOI: 10.1103/PhysRevLett.118.083001ISI: 000394667900005PubMedID: 28282194OAI: oai:DiVA.org:uu-318957DiVA: diva2:1085801
Available from: 2017-03-30 Created: 2017-03-30 Last updated: 2017-03-30Bibliographically approved

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