Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

M. A. ͆miałek, M. Łabuda, J. Guthmuller, M. J. Hubin-Franskin, J. Delwiche, D. Duflot, N. J. Mason, S. V. Hoffmann, N. C. Jones, P. Limão-Vieira

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).

Original languageEnglish
Article number104311
JournalJournal of Chemical Physics
Volume141
Issue number10
DOIs
Publication statusPublished - 14 Sep 2014

Fingerprint

formates
Electronic states
photoabsorption
Photoelectron spectroscopy
photoelectron spectroscopy
Vacuum
Photoelectrons
valence
vacuum
high resolution
photoelectrons
electronics
Upper atmosphere
Ionization potential
Excitation energy
Photolysis
stratosphere
oscillator strengths
photolysis
fine structure

Cite this

͆miałek, M. A. ; Łabuda, M. ; Guthmuller, J. ; Hubin-Franskin, M. J. ; Delwiche, J. ; Duflot, D. ; Mason, N. J. ; Hoffmann, S. V. ; Jones, N. C. ; Limão-Vieira, P. / Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations. In: Journal of Chemical Physics. 2014 ; Vol. 141, No. 10.
@article{3a8260c6bfec43e496133efefabdea63,
title = "Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations",
abstract = "The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).",
author = "͆miałek, {M. A.} and M. Łabuda and J. Guthmuller and Hubin-Franskin, {M. J.} and J. Delwiche and D. Duflot and Mason, {N. J.} and Hoffmann, {S. V.} and Jones, {N. C.} and P. Lim{\~a}o-Vieira",
note = "M.A.S. acknowledges the visiting fellow position in the Molecular Physics group, Open University, UK. P. L. V. acknowledges his visiting Professor position at The Open University, UK and partial funding from the research Grant Nos. PEst-OE/FIS/UI0068/2014 and PTDC/FIS-ATO/1832/2012 through FCT-MEC. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark, supported by the European Union (EU) I3 programme ELISA, Grant Agreement No. 226716. We also acknowledge the financial support provided by the European Commission through the Access to Research Infrastructure action of the Improving Human Potential Programme. J.G. is thankful to the 7th Framework Programme of the European Union. All calculations have been performed at the Academic Center (CI TASK) in Gdansk and at Universitatsrechenzentrum of the Friedrich-Schiller University in Jena. D. D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under Contract No. ANR-10-LABX-005.",
year = "2014",
month = "9",
day = "14",
doi = "10.1063/1.4894762",
language = "English",
volume = "141",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "10",

}

Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations. / ͆miałek, M. A.; Łabuda, M.; Guthmuller, J.; Hubin-Franskin, M. J.; Delwiche, J.; Duflot, D.; Mason, N. J.; Hoffmann, S. V.; Jones, N. C.; Limão-Vieira, P.

In: Journal of Chemical Physics, Vol. 141, No. 10, 104311, 14.09.2014.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations

AU - ͆miałek, M. A.

AU - Łabuda, M.

AU - Guthmuller, J.

AU - Hubin-Franskin, M. J.

AU - Delwiche, J.

AU - Duflot, D.

AU - Mason, N. J.

AU - Hoffmann, S. V.

AU - Jones, N. C.

AU - Limão-Vieira, P.

N1 - M.A.S. acknowledges the visiting fellow position in the Molecular Physics group, Open University, UK. P. L. V. acknowledges his visiting Professor position at The Open University, UK and partial funding from the research Grant Nos. PEst-OE/FIS/UI0068/2014 and PTDC/FIS-ATO/1832/2012 through FCT-MEC. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark, supported by the European Union (EU) I3 programme ELISA, Grant Agreement No. 226716. We also acknowledge the financial support provided by the European Commission through the Access to Research Infrastructure action of the Improving Human Potential Programme. J.G. is thankful to the 7th Framework Programme of the European Union. All calculations have been performed at the Academic Center (CI TASK) in Gdansk and at Universitatsrechenzentrum of the Friedrich-Schiller University in Jena. D. D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under Contract No. ANR-10-LABX-005.

PY - 2014/9/14

Y1 - 2014/9/14

N2 - The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).

AB - The highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0-275.5 nm (10.75-4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator strengths. Calculations have also been carried out to determine the ionization energies and fine structure of the lowest ionic state of ethyl formate and are compared with a newly recorded He(I) photoelectron spectrum (from 10.1 to 16.1 eV). New vibrational structure is observed in the first photoelectron band. The photoabsorption cross sections have been used to calculate the photolysis lifetime of ethyl formate in the upper stratosphere (20-50 km).

UR - http://www.scopus.com/inward/record.url?scp=84939168723&partnerID=8YFLogxK

U2 - 10.1063/1.4894762

DO - 10.1063/1.4894762

M3 - Article

VL - 141

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

M1 - 104311

ER -