Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states

• Main Authors: Péter Árendás, Tibor Furtenbacher, Attila G. Császár
• Format: Article
• Language: English
• Published: BMC 2021-09-01
• Series: Journal of Cheminformatics
• Subjects: High-resolution molecular spectroscopy; Spectroscopic networks; Graph theory; Accurate rovibronic energies
• Online Access: https://doi.org/10.1186/s13321-021-00534-y

Abstract Improving the accuracy of absolute energies associated with rovibronic quantum states of molecules requires accurate high-resolution spectroscopy measurements. Such experiments yield transition wavenumbers from which the energies can be deduced via inversion procedures. To address the problem that not all transitions contribute equally to the goal of improving the accuracy of the energies, the method of Connecting Spectroscopic Components (CSC) is introduced. Using spectroscopic networks and tools of graph theory, CSC helps to find the most useful target transitions and target wavenumber regions for (re)measurement. The sets of transitions suggested by CSC should be investigated by experimental research groups in order to select those target lines which they can actually measure based on the apparatus available to them. The worked-out examples, utilizing extensive experimental spectroscopic data on the molecules H $$_2^{~16}$$ 2 16 O, $$^{32}$$ 32 S $$^{16}$$ 16 O $$_2$$ 2 , H $$_2^{~12}$$ 2 12 C $$^{16}$$ 16 O, and $$^{14}$$ 14 NH $$_{3}$$ 3 , clearly prove the overall usefulness of the CSC method and provide suggestions how CSC can be used for various tasks and under different practical circumstances.