SAMOP 2021 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 9: Poster 2

MO 9.6: Poster

Freitag, 24. September 2021, 17:30–19:30, P

State-selective cross sections from Ring PolymerMolecular Dynamics — •Adrien Marjollet — CFEL-DESY, Hamburg, Germany

Understanding the influence of different forms of energy (e.g., translational, vibrational, rotational) on chemical reactions is a key goal and great challenge in physicalchemistry. Very recently we proposed a new approach to obtain state-selective cross sections that approximately includes quantum effects like zero-point energy and tunneling. The method is a combination of the widely used quasiclassical trajectory approach(QCT) and the ring polymer molecular dynamics method (RPMD). The approach is then applied and assessed to several prototypical X+H2(ν= 0,1), X=Mu,H,D,F,Cl and H/F+CH4 reactions. Good agreement with rigorous quantum dynamics simulations is found for most cases.