CALCULATED VIBRATIONAL STRUCTURE OF THE PHOTOELECTRON-SPECTRA OF FREE-RADICALS

Authors
HORN M OSWALD M OSWALD R BOTSCHWINA P
Citation
M. Horn et al., CALCULATED VIBRATIONAL STRUCTURE OF THE PHOTOELECTRON-SPECTRA OF FREE-RADICALS, Berichte der Bunsengesellschaft fur Physikalische Chemie, 99(3), 1995, pp. 323-331
Citations number
74
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
ISSN journal
00059021 → ACNP
Volume
99
Issue
3
Year of publication
1995
Pages
323 - 331
Database
ISI
SICI code
0005-9021(1995)99:3<323:CVSOTP>2.0.ZU;2-B
Abstract
The vibrational structure of the first bands of the photoelectron (PE) spectra of the radicals SiH3, CF3, CH2CN and CH2NC has been calculate d by means of the Coupled Electron Pair Approximation. Excellent agree ment with experiment is obtained for SiH3. A long progression in the u mbrella bending vibration is calculated for CF3. Furthermore, two comb ination tone series should be observable in the PE spectrum at higher resolution. The PE spectra of CH2CN and CH2NC are dominated by the adi abatic peaks. Adiabatic ionization potentials of 8.98+/-0.05 eV, 10.20 +/-0.05 eV and 9.36+/-0.03 eV are predicted for CF3, CH2CN and CH2NC.