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Journal Articles Journal of Molecular Spectroscopy Year : 2020

Proton inversion tunneling in the rotational spectrum of acetone cyanohydrin

Abstract

Rotational transitions of gauche-acetone cyanohydrin are measured in the microwave range between 5 and 23 GHz. Results from quantum chemical calculations indicate that the hydrogen atom of the hydroxyl group undergoes a tunneling motion connecting two equivalent structures. The observed signals are assigned to the two lowest tunneling substates 0+ and 0-, which belong to either a- or c-type transitions exhibiting Coriolis splittings of a few MHz. Additional hyperfine structure arises from the quadrupole coupling 14N nucleus. The energy separation between the 0+ and 0- states is predicted to be around 50 GHz. The molecular structure and internal dynamics are discussed in terms of their spectral signatures.
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Dates and versions

hal-03182486 , version 1 (26-03-2021)

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Philipp Buschmann, Kevin G Lengsfeld, Kathryn Aydt, Michaela K Jahn, Sven Herbers, et al.. Proton inversion tunneling in the rotational spectrum of acetone cyanohydrin. Journal of Molecular Spectroscopy, 2020, 373, pp.111372. ⟨10.1016/j.jms.2020.111372⟩. ⟨hal-03182486⟩
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