SAMOP 2021 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MO: Fachverband Molekülphysik
MO 9: Poster 2
MO 9.10: Poster
Freitag, 24. September 2021, 17:30–19:30, P
Predicting ortho-para transitions of water from first principles — •Guang Yang1,2, Andrey Yachmenev1,3, Sergei Yurchenko4, Emil Zak1, and Jochen Küpper1,2,3 — 1Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Hamburg — 2Department of Physics, Universität Hamburg — 3Center for Ultrafast Imaging, Universität Hamburg — 4Department of Physics and Astronomy, University College London, UK
We present a complete room-temperature hyperfine-resolved line list of H216O, including forbidden ortho-para transitons. The predicted strongest forbidden ortho-para transition intensities are at the order of 10−31 cm/molecule, which is an order of magnitude stronger than the previous results. The calculations were based on the variational approach TROVE with including the hyperfine effects by nuclear spin-rotation and spin-spin interactions. The computed line list cover transitions between energy levels up to F=39 (J = 40) and vibrational band centers up to 15000 cm−1. The comparison between the calculated hyperfine transitions and the available experimental data shows good agreement. This line list will be useful for guiding future experimental spectroscopic studies of hyperfine structure and nuclear spin dynamics.
[1] G. Yang, et al., J. Chem. Phys., in preparation (2021)
[2] S. N. Yurchenko, et al., J. Mol. Spectrosc., 245, 126 (2007)
[3] A. Miani, et al., J. Chem. Phys., 120, 2732 (2004)
[4] H. Bluyssen, et al., Phys. Lett. A, 24, 482 (1967)
[5] G. Cazzoli, et al., Chem. Phys. Lett., 473, 21 (2009)