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MO: Fachverband Molekülphysik

MO 1: Chirality

MO 1.8: Vortrag

Montag, 10. März 2025, 13:00–13:15, HS XVI

Predicting splittings due to the weak interaction in rotational spectra of chiral clusters containing heavy elements — •Mihnea Mlak-Mărginean and Robert Berger — Philipps University of Marburg, 35032 Marburg, Germany

Rotational lines of chiral molecules are predicted to be split into those for left- and those for right-handed molecules when the fundamental weak interaction is taken into account. A successful detection of these tiny splittings would demonstrate parity nonconservation in the realms of molecular physics [1]. We aim at the prediction of such splittings in clusters containing heavy elements, which give rise to particularly promising effects. We use an implementation [2] of the zeroth order regular approximation to optimise the ground state electronic wave function of our systems, since relativity and spin-orbit coupling play a major role. Weak interaction contributions are accounted for perturbatively [3], with derivatives of these contributions with respect to atomic coordinates being computed analytically [4]. The latter are crucial for an efficient prediction within a rotation-vibration perturbation theory framework [5]. We will present general trends for the splittings and discuss their origin as well as prospects for the measurements.

[1] Berger, Stohner, WIREs Comput. Mol. Sci. 2019, 9, e1396.

[2] van Wüllen, JCP 1998, 109, 392, ZPC 2010, 224, 413.

[3] Berger, van Wüllen, JCP 2005, 122, 134316;

Gaul, Berger, JCP 2020, 152, 044101.

[4] Brück, Sahu, Gaul, Berger, JCP 2023, 158, 194109.

[5] Riley, Raynes, Fowler, Mol. Phys. 1979, 38, 877.

Keywords: chirality; standard model; weak interaction; parity nonconservation; rotational spectroscopy