Details
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | 125105 |
| Fachzeitschrift | Journal of Chemical Physics |
| Jahrgang | 126 |
| Ausgabenummer | 12 |
| Publikationsstatus | Veröffentlicht - 27 März 2007 |
| Extern publiziert | Ja |
Abstract
The authors study the photodissociation reactions of pyrrole and N-methylpyrrole using first-principles molecular dynamics. The first excited state is described with restricted open-shell Kohn-Sham theory. They find a small barrier in the excited state potential energy surface. The possibility of energy redistribution near the Franck-Condon region leads to two different reaction channels in on-the-fly simulations on a single diabatic potential energy surface. The results are discussed in comparison with previous ab initio calculations and with experiments.
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 126, Nr. 12, 125105, 27.03.2007.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Restricted open-shell Kohn-Sham theory
T2 - Simulation of the pyrrole photodissociation
AU - Frank, Irmgard
AU - Damianos, Konstantina
PY - 2007/3/27
Y1 - 2007/3/27
N2 - The authors study the photodissociation reactions of pyrrole and N-methylpyrrole using first-principles molecular dynamics. The first excited state is described with restricted open-shell Kohn-Sham theory. They find a small barrier in the excited state potential energy surface. The possibility of energy redistribution near the Franck-Condon region leads to two different reaction channels in on-the-fly simulations on a single diabatic potential energy surface. The results are discussed in comparison with previous ab initio calculations and with experiments.
AB - The authors study the photodissociation reactions of pyrrole and N-methylpyrrole using first-principles molecular dynamics. The first excited state is described with restricted open-shell Kohn-Sham theory. They find a small barrier in the excited state potential energy surface. The possibility of energy redistribution near the Franck-Condon region leads to two different reaction channels in on-the-fly simulations on a single diabatic potential energy surface. The results are discussed in comparison with previous ab initio calculations and with experiments.
UR - http://www.scopus.com/inward/record.url?scp=34047185382&partnerID=8YFLogxK
U2 - 10.1063/1.2711188
DO - 10.1063/1.2711188
M3 - Article
AN - SCOPUS:34047185382
VL - 126
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 125105
ER -