Back to Search
Start Over
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
- Source :
- Smialek, 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 2014, ' 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 ', Journal of Chemical Physics, vol. 141, 104311 . https://doi.org/10.1063/1.4894762, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2014, 141 (10), pp.104311. ⟨10.1063/1.4894762⟩, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, The Royal Society of Chemistry, 2014, 141 (10), pp.104311. ⟨10.1063/1.4894762⟩
- Publication Year :
- 2014
- Publisher :
- AIP, 2014.
-
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).
- Subjects :
- Valence (chemistry)
010304 chemical physics
Photoemission spectroscopy
Photodissociation
General Physics and Astronomy
010402 general chemistry
01 natural sciences
7. Clean energy
Molecular physics
Ethyl formate
0104 chemical sciences
chemistry.chemical_compound
symbols.namesake
X-ray photoelectron spectroscopy
chemistry
Ab initio quantum chemistry methods
0103 physical sciences
Rydberg formula
symbols
Physics::Atomic and Molecular Clusters
[PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]
Physical and Theoretical Chemistry
Ionization energy
Physics::Chemical Physics
ComputingMilieux_MISCELLANEOUS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606 and 10897690
- Database :
- OpenAIRE
- Journal :
- Smialek, 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 2014, ' 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 ', Journal of Chemical Physics, vol. 141, 104311 . https://doi.org/10.1063/1.4894762, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 2014, 141 (10), pp.104311. ⟨10.1063/1.4894762⟩, Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, The Royal Society of Chemistry, 2014, 141 (10), pp.104311. ⟨10.1063/1.4894762⟩
- Accession number :
- edsair.doi.dedup.....48bfbe5041d833583d8ff4de9ad954cc