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Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules
Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England.;Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England..
Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England..
Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England..
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2017 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 482, 52-63 p.Article in journal (Refereed) Published
Abstract [en]

Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2017. Vol. 482, 52-63 p.
Keyword [en]
Charge migration, Charge transfer, Quantum dynamics simulation, MCTDH, GWP method, Ehrenfest dynamics
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-319137DOI: 10.1016/j.chemphys.2016.10.007ISI: 000394634700007OAI: oai:DiVA.org:uu-319137DiVA: diva2:1086246
Available from: 2017-03-31 Created: 2017-03-31 Last updated: 2017-04-07Bibliographically approved

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