Freiburg 2024 – scientific programme
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SYAS: Awards Symposium
SYAS 1: Award Symposium
SYAS 1.2: Prize Talk
Tuesday, March 12, 2024, 15:30–16:00, Paulussaal
Spectroscopy of molecules with large amplitude motions: a journey from molecular structure to astrophysics. — •Isabelle Kleiner — Laboratoire Interuniversitaire des Systèmes Atmosphériques, CNRS, Université Paris Cité et Université Paris Est Créteil, France — Laureate of the Gentner-Kastler-Prize 2024
The topic of my talk will concern molecules containing Large Amplitude Motions with one or two methyl (CH3) internal rotors. Internal rotors are present everywhere in our environment, and are important indicators of the physico-chemical conditions which exist in it. They are also excellent *sensors* for molecular structure determinations.
The high resolution microwave or infrared spectra of those molecules cannot be treated by traditional Hamiltonian methods. Dedicated theoretical methods and codes have been developed to calculate the energy levels, and then to fit the observed line positions for internal rotors. First I will briefly review those approaches. By combining the theory with state-of-the-art experimental data, reliable predictions for the line positions and intensities of astrophysical molecules containing one or two internal rotor(s) can be provided. Internal rotation splittings can be also used to acquire knowledge on structural properties for small organic molecules or biomimetic molecules, which can serve as benchmark, and be compared to quantum chemical calculations. In this talk, I will show results for internal rotors which are prototype for odorant molecules and phytohormones, as well as on methyl derivatives of five or six-membered aromatic rings of biological interest.
Keywords: large amplitude motions; high resolution spectroscopy; rotational spectroscopy; vibrational spectroscopy; internal rotation