π-π* vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factors
Journal
Chemical Physics Letters
Journal Issue
258
Pages
53-62
Date Issued
1996
Date
1996
Author(s)
Abstract
The vibronic spectrum of ethylene corresponding to the π-π * N-V excitation has been studied using various ab initio methods. The vertical and adiabatic excitation energies, 8.1 and 5.6 eV, respectively, obtained at the highest level of theory, MRCI, are in close agreement with experiment and the best theoretical results. The ab initio calculation of Franck-Condon factors, taking into account distortion, displacement and normal mode mixing (up to four), allowed the interpretation of major features of the observed spectrum and confirmed that the π-π * transition is responsible for the broad continuous distribution underlying the distinct Rydberg bands.
Type
journal article
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