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Using quantum dynam...
Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules
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- Spinlove, K. E. (author)
- Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England.;Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Vacher, Morgane (author)
- Uppsala universitet,Teoretisk kemi,Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Bearpark, M. (author)
- Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Robb, M. A. (author)
- Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Worth, G. A. (author)
- Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England.;UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England.
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Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England;Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England. Teoretisk kemi (creator_code:org_t)
- ELSEVIER SCIENCE BV, 2017
- 2017
- English.
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In: Chemical Physics. - : ELSEVIER SCIENCE BV. - 0301-0104 .- 1873-4421. ; 482, s. 52-63
- Related links:
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http://pure-oai.bham...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Charge migration
- Charge transfer
- Quantum dynamics simulation
- MCTDH
- GWP method
- Ehrenfest dynamics
Publication and Content Type
- ref (subject category)
- art (subject category)
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