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Density Functional Theory for the Study of the Multimode Jahn-Teller Effect

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Authors
Zlatar, Matija
Gruden-Pavlović, Maja
Schlaepfer, Carl-Wilhelm
Daul, Claude
Article (Published version)
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Abstract
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.
Keywords:
Density Functional Theory / Intrinsic distortion path / Jahn-Teller effect
Source:
Chimia, 2010, 64, 3, 161-164
Publisher:
  • Swiss Chemical Soc, Bern
Funding / projects:
  • Swiss National Science Foundation

DOI: 10.2533/chimia.2010.161

ISSN: 0009-4293

PubMed: 21140911

WoS: 000276613600012

Scopus: 2-s2.0-77951552771
[ Google Scholar ]
6
6
URI
https://cherry.chem.bg.ac.rs/handle/123456789/1071
Collections
  • Publikacije
Institution/Community
Hemijski fakultet
TY  - JOUR
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
AU  - Schlaepfer, Carl-Wilhelm
AU  - Daul, Claude
PY  - 2010
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1071
AB  - The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.
PB  - Swiss Chemical Soc, Bern
T2  - Chimia
T1  - Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
VL  - 64
IS  - 3
SP  - 161
EP  - 164
DO  - 10.2533/chimia.2010.161
UR  - Kon_2071
ER  - 
@article{
author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schlaepfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
abstract = "The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.",
publisher = "Swiss Chemical Soc, Bern",
journal = "Chimia",
title = "Density Functional Theory for the Study of the Multimode Jahn-Teller Effect",
volume = "64",
number = "3",
pages = "161-164",
doi = "10.2533/chimia.2010.161",
url = "Kon_2071"
}
Zlatar, M., Gruden-Pavlović, M., Schlaepfer, C.,& Daul, C.. (2010). Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia
Swiss Chemical Soc, Bern., 64(3), 161-164.
https://doi.org/10.2533/chimia.2010.161
Kon_2071
Zlatar M, Gruden-Pavlović M, Schlaepfer C, Daul C. Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia. 2010;64(3):161-164.
doi:10.2533/chimia.2010.161
Kon_2071 .
Zlatar, Matija, Gruden-Pavlović, Maja, Schlaepfer, Carl-Wilhelm, Daul, Claude, "Density Functional Theory for the Study of the Multimode Jahn-Teller Effect" in Chimia, 64, no. 3 (2010):161-164,
https://doi.org/10.2533/chimia.2010.161 .,
Kon_2071 .

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