Details
| Original language | English |
|---|---|
| Article number | 125105 |
| Journal | Journal of Chemical Physics |
| Volume | 126 |
| Issue number | 12 |
| Publication status | Published - 27 Mar 2007 |
| Externally published | Yes |
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 subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal of Chemical Physics, Vol. 126, No. 12, 125105, 27.03.2007.
Research output: Contribution to journal › Article › Research › 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 -