Journal article
Threshold Photoelectron Spectra of Combustion Relevant C4H5 and C4H7 Isomers.
- Lang M †Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg.
- Holzmeier F †Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg.
- Hemberger P ‡Molecular Dynamics Group, Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland.
- Fischer I †Institute of Physical and Theoretical Chemistry, University of Würzburg, Am Hubland, D-97074 Würzburg.
- 2015-04-08
Published in:
- The journal of physical chemistry. A. - 2015
English
Threshold photoelectron spectra of combustion relevant C4H5 isomers, 2-butyn-1-yl and 1-butyn-3-yl, and C4H7 isomers, 1-methylallyl and 2-methylallyl, have been recorded using vacuum ultraviolet synchrotron radiation. Adiabatic ionization energies (IEad) have been determined by assigning spectroscopic transitions in mass-selected threshold photoelectron spectra aided by Franck-Condon simulations. The following values were obtained: (7.97 ± 0.02) eV (1-butyn-3-yl), (7.94 ± 0.02) eV (2-butyn-1-yl), (7.48 ± 0.01) eV (1-E-methylallyl), (7.59 ± 0.01) eV (1-Z-methylallyl), and (7.88 ± 0.01) eV (2-methylallyl). Good agreement with CBS-QB3 calculations and simulations could be achieved.
- Language
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- English
- Open access status
- closed
- Identifiers
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- DOI 10.1021/acs.jpca.5b02153
- PMID 25849449
- Persistent URL
- https://sonar.ch/global/documents/93012
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