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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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https://hal.u-pec.fr//hal-03182486
Contributor : Ha Vinh Lam Nguyen <>
Submitted on : Friday, March 26, 2021 - 1:22:46 PM
Last modification on : Friday, April 16, 2021 - 10:48:07 AM

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

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