Details
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | 014311 |
| Fachzeitschrift | Journal of Chemical Physics |
| Jahrgang | 122 |
| Ausgabenummer | 1 |
| Frühes Online-Datum | 14 Dez. 2004 |
| Publikationsstatus | Veröffentlicht - 2005 |
| Extern publiziert | Ja |
Abstract
We present molecular-dynamics simulations for 1,3-butadiene, 2,3-dimethyl-1,3-butadiene, and cyclopentadiene at finite temperature using periodic boundary conditions. These systems form weakly bound aggregates in the ground state and exhibit bond formation in the excited state. Monomeric excitation of an ensemble of butadiene molecules leads to a transfer of the excitation between two molecules in the excited state with an intermediate delocalization of the wave function over both moieties.
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 122, Nr. 1, 014311, 2005.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Restricted open-shell Kohn-Sham theory for π-π * Transitions. III.
T2 - Dynamics of aggregates
AU - Nonnenberg, Christel
AU - Bräuchle, Christoph
AU - Frank, Irmgard
PY - 2005
Y1 - 2005
N2 - We present molecular-dynamics simulations for 1,3-butadiene, 2,3-dimethyl-1,3-butadiene, and cyclopentadiene at finite temperature using periodic boundary conditions. These systems form weakly bound aggregates in the ground state and exhibit bond formation in the excited state. Monomeric excitation of an ensemble of butadiene molecules leads to a transfer of the excitation between two molecules in the excited state with an intermediate delocalization of the wave function over both moieties.
AB - We present molecular-dynamics simulations for 1,3-butadiene, 2,3-dimethyl-1,3-butadiene, and cyclopentadiene at finite temperature using periodic boundary conditions. These systems form weakly bound aggregates in the ground state and exhibit bond formation in the excited state. Monomeric excitation of an ensemble of butadiene molecules leads to a transfer of the excitation between two molecules in the excited state with an intermediate delocalization of the wave function over both moieties.
UR - http://www.scopus.com/inward/record.url?scp=22944469460&partnerID=8YFLogxK
U2 - 10.1063/1.1829053
DO - 10.1063/1.1829053
M3 - Article
AN - SCOPUS:22944469460
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
M1 - 014311
ER -