Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 11574-11584 |
| Seitenumfang | 11 |
| Fachzeitschrift | Journal of Chemical Physics |
| Jahrgang | 119 |
| Ausgabenummer | 22 |
| Publikationsstatus | Veröffentlicht - 8 Dez. 2003 |
| Extern publiziert | Ja |
Abstract
The performance of the restricted open-shell Kohn-Sham (ROKS) method for the description of the optically allowed HOMO-LUMO transition was examined. Results were compared to theoretical and experimental data. Both vertical and adiabatic transition energies were considered.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Allgemeine Physik und Astronomie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: Journal of Chemical Physics, Jahrgang 119, Nr. 22, 08.12.2003, S. 11574-11584.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Restricted open-shell Kohn-Sham theory for π-π* transitions. I.
T2 - Polyenes, cyanines, and protonated imines
AU - Grimm, Stephan
AU - Nonnenberg, Christel
AU - Frank, Irmgard
PY - 2003/12/8
Y1 - 2003/12/8
N2 - The performance of the restricted open-shell Kohn-Sham (ROKS) method for the description of the optically allowed HOMO-LUMO transition was examined. Results were compared to theoretical and experimental data. Both vertical and adiabatic transition energies were considered.
AB - The performance of the restricted open-shell Kohn-Sham (ROKS) method for the description of the optically allowed HOMO-LUMO transition was examined. Results were compared to theoretical and experimental data. Both vertical and adiabatic transition energies were considered.
UR - http://www.scopus.com/inward/record.url?scp=0347682277&partnerID=8YFLogxK
U2 - 10.1063/1.1623742
DO - 10.1063/1.1623742
M3 - Article
AN - SCOPUS:0347682277
VL - 119
SP - 11574
EP - 11584
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 22
ER -