Proton in a double-well potential as seen from microwave and core level photoemission spectroscopy
Evangelisti, Luca
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https://hdl.handle.net/2142/100570
Description
Title
Proton in a double-well potential as seen from microwave and core level photoemission spectroscopy
Author(s)
Evangelisti, Luca
Contributor(s)
Melandri, Sonia
Maris, Assimo
Li, Weixing
Issue Date
2018-06-20
Keyword(s)
Structure determination
Date of Ingest
2018-08-17T16:09:12Z
2018-12-12T22:36:59Z
Abstract
The extended nature of the proton wave function, the shape of the ground and final state potentials in which the proton is located has been investigated in gaseous acetylacetone and three of its derivatives, benzoylacetone, dibenzoylmethanea and 3,5-heptanedione by quantum chemical calculations, microwave spectroscopy and core level photoemission study. These molecules show intramolecular hydrogen bonds, in which a proton is located in a double well potential, whose barrier height is different for the four compounds, allowing us to examine the effect of the shape of double well on photoemission and rotational spectra. For all of them, two distinct O 1s core hole peaks are observed, previously assigned to two chemical states of oxygen in the ground state. We provide an alternative assignment by taking full account of the finite temperature of the samples based on quantum chemical calculations and symmetry consideration.
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