Heidelberg 2015 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 11: Posters 2: Novelties in Molecular Physics

MO 11.19: Poster

Dienstag, 24. März 2015, 17:00–19:00, C/Foyer

Numerical quantization of a semi-classical model for non-rigid asymmetric rotors — •Hanno Schmiedt¹, Per Jensen², and Stephan Schlemmer¹ — ¹I. Physikalisches Institut, Universität zu Köln — ²FB-9 - Physikalische Chemie, Bergische Universität Wuppertal

We present a numerical semiclassical method to determine the rotational energy levels of non-rigid asymmetric rotors. Using a Green’s function based approach to the rotational problem in the Born-Oppenheimer approximation we are able to predict the energies and the symmetries of the rotational wavefunction. Using this needs calculations of periodic orbits in phase space which is performed by using the molecular symmetry group elements. Also tunneling paths can be determined by symmetry operations and are included in the energy calculation. As one possible application we will use the TROVE program to calculate the rotational energy surface and determine the energy levels by this semi-classical method, which reduces the needed calculation time by factors. As a real example we use a non-rigid asymmetric rotor, namely SO₂, for which the centrifugal constants were previously fitted to experimental data, which were recorded up to transitions including J=80 levels. We show that the semiclassical predictions and the respective quantum model energies are in good agreement.