TY - JOUR
T1 - Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate
AU - Śmialek, Malgorzata A.
AU - Łabuda, Marta
AU - Guthmuller, Julien
AU - Hubin-Franskin, Marie Jeanne
AU - Delwiche, Jacques
AU - Hoffmann, Søren Vrønning
AU - Jones, Nykola C.
AU - Mason, Nigel J.
AU - Limão-Vieira, Paulo
N1 - Portuguese National Funding Agency (FCT-MCTES) - PTDC/FISATO/1832/2012 ; UID/FIS/00068/2013.
European Union (EU) I3 programme ELISA - 226716.
European Union - 321971.
PY - 2016/6/1
Y1 - 2016/6/1
N2 - The high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate,C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitionsand their associated vibronic series observed in the photoabsorption spectrum, have beenassigned in accordance with new ab initio calculations of the vertical excitation energiesand oscillator strengths. Also, the photoabsorption cross sections have been used tocalculate the photolysis lifetime of this ester in the upper stratosphere(20−50 km). Calculationshave also been carried out to determine the ionisation energies and fine structure of thelowest ionic state of ethyl acetate and are compared with a newly recorded photoelectronspectrum (from 9.5 to 16.7 eV). Vibrational structure is observed in the firstphotoelectron band of this molecule for the first time. Graphical abstract: [Figure not available: see fulltext.]
AB - The high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate,C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitionsand their associated vibronic series observed in the photoabsorption spectrum, have beenassigned in accordance with new ab initio calculations of the vertical excitation energiesand oscillator strengths. Also, the photoabsorption cross sections have been used tocalculate the photolysis lifetime of this ester in the upper stratosphere(20−50 km). Calculationshave also been carried out to determine the ionisation energies and fine structure of thelowest ionic state of ethyl acetate and are compared with a newly recorded photoelectronspectrum (from 9.5 to 16.7 eV). Vibrational structure is observed in the firstphotoelectron band of this molecule for the first time. Graphical abstract: [Figure not available: see fulltext.]
KW - DENSITY-FUNCTIONAL THEORY
KW - GAS-PHASE REACTIONS
KW - RATE CONSTANTS
KW - VIBRATIONAL FREQUENCIES
KW - VUV PHOTOABSORPTION
KW - CARBONYL-COMPOUNDS
UR - http://www.scopus.com/inward/record.url?scp=84976345089&partnerID=8YFLogxK
U2 - 10.1140/epjd/e2016-70239-9
DO - 10.1140/epjd/e2016-70239-9
M3 - Article
AN - SCOPUS:84976345089
SN - 1434-6060
VL - 70
JO - European Physical Journal D
JF - European Physical Journal D
IS - 6
M1 - 138
ER -