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MO: Fachverband Molekülphysik

MO 17: Theory

MO 17.6: Vortrag

Donnerstag, 12. März 2020, 15:15–15:30, f142

From spectral Lines to Energy Terms without a Model — •Stefan Brackertz, Sven Kristkeitz, Oskar Asvany, and Stephan Schlemmer — I. Physikalisches Institut, University of Cologne, Cologne, Germany

The fundamental Ritz combination principle originally found in 1908 for atoms has also been applied to molecules as a method to reconstruct the energy states from measured transitions without relying on any model Hamiltonian. In 2006 Nesbitt and coworkers proposed to apply it to protonated methane, CH₅⁺, which was first done in 2015 and extended in 2017 by our group. Currently, we are elaborating this method to a universal, easy to use tool which can be used for arbitrary spectra as there is a broad field of potential applications:

• Preprocessing for the assignment of rich experimental spectra to analytical models or numerical data
• First step of understanding of molecular spectra for which not even a zeroth order Hamiltonian exists, as for CH₅⁺ in 2015
• Separation of mixed spectra consisting either of spectra of different molecules, e.g., from an experiment in a discharge tube or spectra consisting of subspectra originating from different nuclear spin species, e.g., para- and ortho-He−H₃⁺

The challenges in generalizing the method and first results will be discussed.