TY - JOUR
T1 - Isobutyl acetate: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations
AU - Śmiałek, Malgorzata A.
AU - Łabuda, Marta
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) UID/FIS/00068/2013.
European Union (EU) I3 programme ELISA - 226716.
7th Framework Programme of the European Union - 321971.
PY - 2017/5/1
Y1 - 2017/5/1
N2 - Abstract: The high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured photoabsorption cross sections have been used to calculate the photolysis lifetime of this ester in the Earth’s upper atmosphere (20–50 km). Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl acetate and are compared with a photoelectron spectrum (from 9.5 to 16.7 eV), recorded for the first time. Vibrational structure is observed in the first photoelectron band of this molecule. Graphical abstract: [Figure not available: see fulltext.].
AB - Abstract: The high-resolution vacuum ultraviolet photoabsorption spectrum of isobutyl acetate, C6H12O2, is presented here and was measured over the energy range 4.3–10.8 eV (290–115 nm). Valence and Rydberg transitions with their associated vibronic series have been observed in the photoabsorption spectrum and are assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. The measured photoabsorption cross sections have been used to calculate the photolysis lifetime of this ester in the Earth’s upper atmosphere (20–50 km). Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of isobutyl acetate and are compared with a photoelectron spectrum (from 9.5 to 16.7 eV), recorded for the first time. Vibrational structure is observed in the first photoelectron band of this molecule. Graphical abstract: [Figure not available: see fulltext.].
UR - http://www.scopus.com/inward/record.url?scp=85020020992&partnerID=8YFLogxK
U2 - 10.1140/epjd/e2017-80071-4
DO - 10.1140/epjd/e2017-80071-4
M3 - Article
AN - SCOPUS:85020020992
VL - 71
JO - European Physical Journal D
JF - European Physical Journal D
SN - 1434-6060
IS - 5
M1 - 129
ER -