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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. (författare)
- 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 (författare)
- Uppsala universitet,Teoretisk kemi,Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Bearpark, M. (författare)
- Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Robb, M. A. (författare)
- Imperial Coll London, Dept Chem, South Kensington SW7 2AZ, England.
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- Worth, G. A. (författare)
- 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
- Engelska.
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Ingår i: Chemical Physics. - : ELSEVIER SCIENCE BV. - 0301-0104 .- 1873-4421. ; 482, s. 52-63
- Relaterad länk:
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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
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- Charge migration
- Charge transfer
- Quantum dynamics simulation
- MCTDH
- GWP method
- Ehrenfest dynamics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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