Details
| Original language | English |
|---|---|
| Pages (from-to) | 4060-4069 |
| Number of pages | 10 |
| Journal | Journal of Chemical Physics |
| Volume | 108 |
| Issue number | 10 |
| Publication status | Published - 8 Mar 1998 |
| Externally published | Yes |
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 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. 108, No. 10, 08.03.1998, p. 4060-4069.
Research output: Contribution to journal › Article › Research › 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 -