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MO: Fachverband Molekülphysik
MO 17: Theory
MO 17.2: Vortrag
Donnerstag, 12. März 2020, 14:15–14:30, f142
The [H,C,N] dynamics project — •Georg Ch. Mellau1, Vladimir Yu. Makhnev2, Nikolay F. Zobov2, Aleksandra A. Kyuberis2, and Oleg L. Polyansky2,3 — 1University of Giessen, Institute of Physical Chemistry, Giessen, Germany — 2Institute of Applied Physics, Russian Academy of Science, Nizhny Novgorod, Russia — 3Department of Physics and Astronomy, University College London, London, UK
A chemical reaction is a reorganization of particles in an complex many-body quantum system. Within the frequency domain description, the eigenstates relevant for chemical dynamics are the highly excited eigenstates. I started 20 years ago the [H,C,N] Chemical Dynamics project to get a model-free description of a chemical reaction in the frequency domain. The [H,C,N] molecular system has two HCN and HNC minima and the transition between the localized states corresponds to a prototypical chemical reaction. With numerical methods is not possible to calculate the exact eigenstates of a molecular system, but we can use spectroscopic experiments to measure the complete set of model-free exact eigenstates and thus solve the many-body Schrödinger equation exactly. I will give an overview of this project and the current results of the MAP Data Science project, where the experimental and a vibrational assigned ab initio eigenenergy list are correlated with new ab initio lists. Since the quality of a global PES is determined by its ability to reproduce experimental rovibrational energies this project gives an immediate automatic quality map of a PES or any theoretical model of the molecule.