Photoabsorption measurements and theoretical calculations of the electronic state spectroscopy of propionic, butyric, and valeric acids

Vicente, A.; Antunes, R.; Almeida, D.; Franco, I. J. A.; Hoffmann, S. V.; Mason, N. J.; Eden, S.; Duflot, D.; Canneaux, S.; Delwiche, J.; Hubin-Franskin, M.-J. and Limão-Vieira, P. (2009). Photoabsorption measurements and theoretical calculations of the electronic state spectroscopy of propionic, butyric, and valeric acids. Physical Chemistry Chemical Physics, 11(27) pp. 5729–5741.

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DOI (Digital Object Identifier) Link:	http://doi.org/10.1039/b823500g
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Abstract

Absolute photoabsorption cross sections of propionic (C2H5COOH), butyric (C3H7COOH), and valeric (C4H9COOH) acids have been measured from the dissociative * nO transition (beginning around 5.0 eV) up to 10.7 eV. This constitutes the first study of the neutral electronic states of propionic and butyric acids at energies above the * nO band, while no previous spectroscopic data is available for valeric acid in the present range. The present assignments are supported by the first theoretical calculations of electronic transition energies and oscillator strengths for these organic acids. In addition, the excitation energies of the vibrational modes of propionic acid in its neutral electronic ground state and the vertical ionisation energies of all three molecules have been calculated for the first time. The He(I) photoelectron spectroscopy of propionic acid has been measured from 10 to 16 eV, revealing new fine structure in the first ionic band.

Item Type:	Journal Article
Copyright Holders:	2009 the Owner Societies
ISSN:	1463-9076
Academic Unit/Department:	Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences Faculty of Science, Technology, Engineering and Mathematics (STEM)
Interdisciplinary Research Centre:	Centre for Earth, Planetary, Space and Astronomical Research (CEPSAR)
Item ID:	17535
Depositing User:	Users 9108 not found.
Date Deposited:	06 Jul 2009 13:18
Last Modified:	07 Aug 2016 13:04
URI:	http://oro.open.ac.uk/id/eprint/17535
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