@article{8d5ca71d02564845b4e133ff8dd74eae,
title = "Probing the Lowest-Lying Electronic States of Acrylic Acid by Experimental and Theoretical Methods",
abstract = "We report a combined experimental and theoretical study of the electronic state spectroscopy of acrylic acid (C3H4O2) in the gas phase, by high-resolution vacuum ultraviolet (VUV) photoabsorption measurements in the 4.0-10.8 eV energy range, together with ab initio calculations (vertical energies and oscillator strengths), which were used in the assignment of the valence transitions. We also discuss the Rydberg transitions for this molecular target, obtained using the experimental ionization energies available in the literature. The experimental spectrum presented in this paper represents the highest resolution data yet reported for acrylic acid and reveals new features not previously reported in the literature. The dominant transitions have been assigned to (π∗(4a″) → π (3a″)) and (π;∗(4a″) → π (2a″)), the latter exhibiting excitation of the ν5′(a′) C = O stretching mode with mean energy of 0.155 eV. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of acrylic acid in the upper stratosphere (20-50 km).",
keywords = "Formic acid, Acids, Organic acids",
author = "M. Mendes and Barbosa, {A. S.} and {Ferreira Da Silva}, F. and Jones, {N. C.} and Hoffmann, {S. V.} and G. Garc{\'i}a and Bettega, {M. H. F.} and P. Lim{\~a}o-Vieira",
note = "Sem PDF conforme despacho. info:eu-repo/grantAgreement/FCT/5876/147412/PT# info:eu-repo/grantAgreement/FCT/5876/147258/PT# M.M. and F.F.S. acknowledge the Portuguese National Funding Agency FCT-MCTES through Grants PD/BD/106038/2015 and researcher position IF-FCT IF/00380/2014, respectively, and together with PLV the research Grant UID/FIS/00068/2013. This work was also supported by Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT, PD/00193/2010); UID/Multi/04378/2013 (UCIBIO). A.S.B. and M.H.F.B. acknowledge the Brazilian Agency Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES), under CAPES/FCT Programme (CAPES Process No. 23038.002465/2014-87, FCT Process No. 2267). M.H.F.B. also acknowledges support from CNPq and CENAPAD-SP for computational support. A.S.B. and M.H.F.B. acknowledge Prof. Carlos de Carvalho for computational support at LFTC-DFis-UFPR and at LCPAD-UFPR. G.G. acknowledges partial financial support from the Spanish Ministerio de Economia, Industria y Competitividad (Project No. FIS2016-80440). The authors wish to acknowledge the beam time at ISA synchrotron, Aarhus University, Denmark. Some of this work forms part of the EU COST Action Our Astro-Chemical History CM1401.",
year = "2018",
month = oct,
day = "18",
doi = "10.1021/acs.jpca.8b06626",
language = "English",
volume = "122",
pages = "8191--8197",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "ACS - American Chemical Society",
number = "41",
}