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Sökning: WFRF:(Bearpark Michael J.)

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1.
  • Polyak, Iakov, et al. (författare)
  • Charge migration engineered by localisation : electron-nuclear dynamics in polyenes and glycine
  • 2018
  • Ingår i: Molecular Physics. - : Taylor & Francis. - 0026-8976 .- 1362-3028. ; 116:19-20, s. 2474-2489
  • Tidskriftsartikel (refereegranskat)abstract
    • We demonstrate that charge migration can be ‘engineered’ in arbitrary molecular systems if a single localised orbital – that diabatically follows nuclear displacements – is ionised. Specifically, we describe the use of natural bonding orbitals in Complete Active Space Configuration Interaction (CASCI) calculations to form cationic states with localised charge, providing consistently well-defined initial conditions across a zero point energy vibrational ensemble of molecular geometries. In Ehrenfest dynamics simulations following localised ionisation of -electrons in model polyenes (hexatriene and decapentaene) and -electrons in glycine, oscillatory charge migration can be observed for several femtoseconds before dephasing. Including nuclear motion leads to slower dephasing compared to fixed-geometry electron-only dynamics results. For future work, we discuss the possibility of designing laser pulses that would lead to charge migration that is experimentally observable, based on the proposed diabatic orbital approach.KEYWORDS: Ehrenfest method, coupled electron-nuclear dynamics, charge migration, localised orbital
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2.
  • Vacher, Morgane, et al. (författare)
  • Electron Dynamics upon Ionization of Polyatomic Molecules : Coupling to Quantum Nuclear Motion and Decoherence
  • 2017
  • Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 118:8
  • Tidskriftsartikel (refereegranskat)abstract
    • 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.
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  • Resultat 1-2 av 2
Typ av publikation
tidskriftsartikel (2)
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refereegranskat (2)
Författare/redaktör
Vacher, Morgane (2)
Robb, Michael A (2)
Bearpark, Michael J. (2)
Malhado, João Pedro (1)
Bouduban, Marine E. ... (1)
Jenkins, Andrew J. (1)
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Polyak, Iakov (1)
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Uppsala universitet (2)
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Engelska (2)
Forskningsämne (UKÄ/SCB)
Naturvetenskap (2)

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