Details
| Original language | English |
|---|---|
| Pages (from-to) | 11574-11584 |
| Number of pages | 11 |
| Journal | Journal of Chemical Physics |
| Volume | 119 |
| Issue number | 22 |
| Publication status | Published - 8 Dec 2003 |
| Externally published | Yes |
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 subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Journal of Chemical Physics, Vol. 119, No. 22, 08.12.2003, p. 11574-11584.
Research output: Contribution to journal › Article › Research › 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 -