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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.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Genre of Resource
- Conference Paper / Presentation
- Language
- eng
- Permalink
- http://hdl.handle.net/2142/100570
- DOI
- 10.15278/isms.2018.WK04
- Copyright and License Information
- Copyright 2018 Luca Evangelisti
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