Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 4060-4069 |
| Seitenumfang | 10 |
| Fachzeitschrift | Journal of Chemical Physics |
| Jahrgang | 108 |
| Ausgabenummer | 10 |
| Publikationsstatus | Veröffentlicht - 8 März 1998 |
| Extern publiziert | Ja |
Abstract
A Kohn - Sham-like formalism is introduced for the treatment of excited singlet states. Motivated by ideas of Ziegler's sum method and of restricted open-shell Hartree - Fock theory, a self-consistent scheme is developed that allows the efficient and accurate calculation of excited state geometries. Vertical as well as adiabatic excitation energies for the n → π* transitions of several small molecules are obtained with reasonable accuracy. As is demonstrated for the cis-trans isomerization of formaldimine, our scheme is suited to perform molecular dynamics in the excited singlet state. This represents a first step towards the simulation of photochemical reactions of large systems.
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 108, Nr. 10, 08.03.1998, S. 4060-4069.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Molecular dynamics in low-spin excited states
AU - Frank, Irmgard
AU - Hutter, Jürg
AU - Marx, Dominik
AU - Parrinello, Michele
PY - 1998/3/8
Y1 - 1998/3/8
N2 - A Kohn - Sham-like formalism is introduced for the treatment of excited singlet states. Motivated by ideas of Ziegler's sum method and of restricted open-shell Hartree - Fock theory, a self-consistent scheme is developed that allows the efficient and accurate calculation of excited state geometries. Vertical as well as adiabatic excitation energies for the n → π* transitions of several small molecules are obtained with reasonable accuracy. As is demonstrated for the cis-trans isomerization of formaldimine, our scheme is suited to perform molecular dynamics in the excited singlet state. This represents a first step towards the simulation of photochemical reactions of large systems.
AB - A Kohn - Sham-like formalism is introduced for the treatment of excited singlet states. Motivated by ideas of Ziegler's sum method and of restricted open-shell Hartree - Fock theory, a self-consistent scheme is developed that allows the efficient and accurate calculation of excited state geometries. Vertical as well as adiabatic excitation energies for the n → π* transitions of several small molecules are obtained with reasonable accuracy. As is demonstrated for the cis-trans isomerization of formaldimine, our scheme is suited to perform molecular dynamics in the excited singlet state. This represents a first step towards the simulation of photochemical reactions of large systems.
UR - http://www.scopus.com/inward/record.url?scp=0000074308&partnerID=8YFLogxK
U2 - 10.1063/1.475804
DO - 10.1063/1.475804
M3 - Article
AN - SCOPUS:0000074308
VL - 108
SP - 4060
EP - 4069
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 10
ER -