Treatment of nuclear quantum effects in the investigation of the dynamics of elementary chemical reactions with quasiclassical trajectory simulations

Description of the research topic

No routinely applicable methods exist for the experimental investigation and the exact quantum mechanical simulation of elementary chemical reactions between reactants in given electronic-vibrational-rotational states for systems beyond 2+2 atoms. Whereas the classical simulation of the nuclear dynamics is feasible for molecules practically of any size if the forces acting among the nuclei can be calculated sufficiently quickly. However, in most elementary reactions some nuclear quantum effects, such as the quantized nature of rovibrational energies [1][2] and tunneling [3], etc play an important role. The aim of the proposed research is to develop novel methods for the treatment of quantum effects in quasiclassical trajectory simulations and/or to apply them in the investigation of the dynamics and the kinetics of elementary reactions.

References
1. Adiabatic Switching Extended to Prepare Semiclassically Quantized Rotational-Vibrational Initial States for Quasiclassical Trajectory Calculations, T Nagy, G Lendvay, Journal of Physical Chemistry Letters 8, 4621–4626, 2009.
2. A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer, G Czakó, AL Kaledin, JM Bowman, The Journal of chemical physics 132 (16), 164103, 2010.
3. A semiclassical tunneling model for use in classical trajectory simulations, N Makri, W H Miller, The Journal of Chemical Physics 91, 4026, 1989.

Thesis supervisor: Tibor Nagy

Required language skills: English
Further requirements:
linux shell scripting and Fotran programming knowledge is beneficial, but not necessary

How to Apply?

If you are interested apply here: [PhD] György Hevesy Doctoral School of Chemistry – Eötvös Loránd University (elte.hu)

For more information visite the following website: György Hevesy Doctoral School of Chemistry (elte.hu)

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