Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
Апстракт
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.
Кључне речи:
Density Functional Theory / Intrinsic distortion path / Jahn-Teller effectИзвор:
Chimia, 2010, 64, 3, 161-164Издавач:
- Swiss Chemical Soc, Bern
Финансирање / пројекти:
- Swiss National Science Foundation
DOI: 10.2533/chimia.2010.161
ISSN: 0009-4293
PubMed: 21140911
WoS: 000276613600012
Scopus: 2-s2.0-77951552771
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - 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 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" }
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
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 .
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 . .