Spinlove, KE;
Vacher, M;
Bearpark, M;
Robb, MA;
Worth, GA;
(2017)
Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules.
Chemical Physics
, 482
pp. 52-63.
10.1016/j.chemphys.2016.10.007.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.chemphys.2016.10.007 |
| Publisher version: | http://doi.org/10.1016/j.chemphys.2016.10.007 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Charge migration, Charge transfer, Quantum dynamics simulation, MCTDH, GWP method, Ehrenfest dynamics |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1549808 |
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