Erlangen 2018 – scientific programme
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MO: Fachverband Molekülphysik
MO 22: Posters 3: Experimental and Theoretical Techniques and High Resolution Spectroscopy
MO 22.15: Poster
Thursday, March 8, 2018, 16:15–18:15, Zelt West
Predicting para-ortho conversion in ammonia — •Guang Yang1, Ingmar Hartl2, Andrey Yachmenev1,3, and Jochen Küpper1,3,4 — 1Center for Free-Electron Laser Science, DESY, Notkestrasse 85, Hamburg — 2DESY, Notkestrasse 85, Hamburg — 3The Hamburg Center for Ultrafast Imaging, Luruper Chaussee 149, Hamburg — 4Department of Physics, University of Hamburg, Luruper Chaussee 149, Hamburg
We present a theoretical study of the hyperfine-resolved spectrum of ammonia and its deuterated isotopologues in preparation of corresponding experiments. The calculations have been performed using variational approach TROVE, a new spectroscopically determined potential energy surface, and ab initio quadrupole, spin-spin, and spin-rotation coupling surfaces. The computed spectroscopic line lists cover transitions between levels with rotational excitations up to J = 20 and vibrational band centers up to 8000 cm-1 above zero point energy. Comparisons with experimental data confirm the high accuracy of the computed results. The perspectives of spectroscopic observation of the para-ortho interconversion, for instance using infrared frequency comb spectroscopy, and its modulation by external electric field are discussed.