The vibronic spectrum of ethylene corresponding to the rr-Tr \* 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
On the theoretical investigation of vibronic spectra of ethylene by ab initio calculations of the Franck–Condon factors
✍ Scribed by Mebel, Alexander M.; Chen, Yit-Tsong; Lin, Sheng-Hsien
- Book ID
- 121823938
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 463 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.472730
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