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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
Abstract
The highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) 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 isobutyl formate and are compared with a newly recorded photoelectron spectrum (from 9.0 to 27.0 eV). The value of the first ionization energy was determined to be 10.508 eV (adiabatic) and 10.837 eV (vertical). New vibrational structure is observed in the first photoelectron band, predominantly resulting from C−O and CO stretches of the molecule. The photoabsorption cross sections have been used to calculate the photolysis lifetime of isobutyl formate in the upper stratosphere (20−50 km), indicating that the hydroxyl radical processes will be the main loss process for isobutyl formate.
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Authors (9)
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S.v. Hoffmam
- Department of Physics and Astronomy, Aarhus University .
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Nykola C. Jones
- Department of Physics and Astronomy, Aarhus University ISA
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M. MacDonald
- Canadian Light Source Inc. CLS
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L. Zuin
- Canadian Light Source Inc. CLS
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Nigel J. Mason
- Faculty of Science Department of Physical Sciences,
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P. Limao-Vieira
- CEFITEC Laboratório de Colisões Atómicas e Moleculares
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Details
- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
JOURNAL OF PHYSICAL CHEMISTRY A
no. 119,
pages 8647 - 8656,
ISSN: 1089-5639 - Language:
- English
- Publication year:
- 2015
- Bibliographic description:
- Śmiałek-Telega M., Łabuda M., Guthmuller J., Hoffmam S., Jones N., Macdonald M., Zuin L., Mason N., Limao-Vieira P.: Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations// JOURNAL OF PHYSICAL CHEMISTRY A. -Vol. 119, nr. 32 (2015), s.8647-8656
- DOI:
- Digital Object Identifier (open in new tab) 10.1021/acs.jpca.5b06053
- Verified by:
- Gdańsk University of Technology
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