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Valence electronic structure and photofragmentation of 1,1,1,2-tetrafluoroethane (CF3-CH2F)

Kettunen, J. A.; Sankari, Anna LU ; Partanen, L.; Urpelainen, Samuli LU ; Kivimaeki, A. and Huttula, M. (2012) In Physical Review A (Atomic, Molecular and Optical Physics) 85(6).
Abstract
The electronic structure and fragmentation of the hydrofluorocarbon compound 1,1,1,2-tetrafluoroethane (CF3-CH2F) were studied using spectroscopical methods and quantum chemical calculations. Valence photoelectron spectra and the ionic fragmentation products were recorded with synchrotron radiation in the vacuum ultraviolet (VUV) region. The geometric and electronic structures of the CF3-CH2F molecule were calculated using the complete active space perturbation theory of second order. The calculated vertical ionization energies were used to interpret the experimental photoelectron spectrum. VUV photodissociation of the sample molecule was studied with photoelectron-photoion coincidence spectroscopy. Coincident ion yields are shown for... (More)
The electronic structure and fragmentation of the hydrofluorocarbon compound 1,1,1,2-tetrafluoroethane (CF3-CH2F) were studied using spectroscopical methods and quantum chemical calculations. Valence photoelectron spectra and the ionic fragmentation products were recorded with synchrotron radiation in the vacuum ultraviolet (VUV) region. The geometric and electronic structures of the CF3-CH2F molecule were calculated using the complete active space perturbation theory of second order. The calculated vertical ionization energies were used to interpret the experimental photoelectron spectrum. VUV photodissociation of the sample molecule was studied with photoelectron-photoion coincidence spectroscopy. Coincident ion yields are shown for several cations as a function of electron binding energy. The experimental data are discussed in comparison with theory and previous work. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review A (Atomic, Molecular and Optical Physics)
volume
85
issue
6
publisher
American Physical Society (APS)
external identifiers
  • wos:000305520600001
  • scopus:84862542176
ISSN
1050-2947
DOI
10.1103/PhysRevA.85.062703
language
English
LU publication?
yes
id
bdf3f588-c37b-4341-825a-7e7c5713e589 (old id 2887464)
date added to LUP
2012-07-25 11:08:24
date last changed
2017-10-29 03:00:16
@article{bdf3f588-c37b-4341-825a-7e7c5713e589,
  abstract     = {The electronic structure and fragmentation of the hydrofluorocarbon compound 1,1,1,2-tetrafluoroethane (CF3-CH2F) were studied using spectroscopical methods and quantum chemical calculations. Valence photoelectron spectra and the ionic fragmentation products were recorded with synchrotron radiation in the vacuum ultraviolet (VUV) region. The geometric and electronic structures of the CF3-CH2F molecule were calculated using the complete active space perturbation theory of second order. The calculated vertical ionization energies were used to interpret the experimental photoelectron spectrum. VUV photodissociation of the sample molecule was studied with photoelectron-photoion coincidence spectroscopy. Coincident ion yields are shown for several cations as a function of electron binding energy. The experimental data are discussed in comparison with theory and previous work.},
  author       = {Kettunen, J. A. and Sankari, Anna and Partanen, L. and Urpelainen, Samuli and Kivimaeki, A. and Huttula, M.},
  issn         = {1050-2947},
  language     = {eng},
  number       = {6},
  publisher    = {American Physical Society (APS)},
  series       = {Physical Review A (Atomic, Molecular and Optical Physics)},
  title        = {Valence electronic structure and photofragmentation of 1,1,1,2-tetrafluoroethane (CF3-CH2F)},
  url          = {http://dx.doi.org/10.1103/PhysRevA.85.062703},
  volume       = {85},
  year         = {2012},
}