Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
2010
Article (Published version)

Schweizerische Chemische Gesellschaft
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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 effectSource:
Chimia, 2010, 64, 3, 161-164Publisher:
- Swiss Chemical Society
Funding / projects:
- Swiss National Science Foundation
DOI: 10.2533/chimia.2010.161
ISSN: 0009-4293
PubMed: 21140911
WoS: 000276613600012
Scopus: 2-s2.0-77951552771
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IHTMTY - JOUR AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Schläpfer, Carl-Wilhelm AU - Daul, Claude PY - 2010 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2629 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 Society 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 ER -
@article{ author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schläpfer, 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 Society", 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" }
Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C.. (2010). Density Functional Theory for the Study of the Multimode Jahn-Teller Effect. in Chimia Swiss Chemical Society., 64(3), 161-164. https://doi.org/10.2533/chimia.2010.161
Zlatar M, Gruden-Pavlović M, Schläpfer 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 .
Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, 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 . .