Intrinsic Distortion Path in the analysis of the Jahn-Teller effect
Abstract
The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported. (C) 2010 Elsevier B.V. All rights reserved.
Keywords:
Intrinsic Distortion Path / Jahn-Teller Effect / Density Functional Theory / Cu-3 / MetallocenesSource:
Journal of Molecular Structure: Theochem, 2010, 954, 1-3, 86-93Publisher:
- Elsevier Science Bv, Amsterdam
Funding / projects:
- Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-MESTD-MPN2006-2010-142017)
DOI: 10.1016/j.theochem.2010.04.020
ISSN: 0166-1280
WoS: 000280928900012
Scopus: 2-s2.0-77954658771
Collections
Institution/Community
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/123456789/1101 AB - The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported. (C) 2010 Elsevier B.V. All rights reserved. PB - Elsevier Science Bv, Amsterdam T2 - Journal of Molecular Structure: Theochem T1 - Intrinsic Distortion Path in the analysis of the Jahn-Teller effect VL - 954 IS - 1-3 SP - 86 EP - 93 DO - 10.1016/j.theochem.2010.04.020 ER -
@article{ author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schlaepfer, Carl-Wilhelm and Daul, Claude", year = "2010", abstract = "The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported. (C) 2010 Elsevier B.V. All rights reserved.", publisher = "Elsevier Science Bv, Amsterdam", journal = "Journal of Molecular Structure: Theochem", title = "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect", volume = "954", number = "1-3", pages = "86-93", doi = "10.1016/j.theochem.2010.04.020" }
Zlatar, M., Gruden-Pavlović, M., Schlaepfer, C.,& Daul, C.. (2010). Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure: Theochem Elsevier Science Bv, Amsterdam., 954(1-3), 86-93. https://doi.org/10.1016/j.theochem.2010.04.020
Zlatar M, Gruden-Pavlović M, Schlaepfer C, Daul C. Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure: Theochem. 2010;954(1-3):86-93. doi:10.1016/j.theochem.2010.04.020 .
Zlatar, Matija, Gruden-Pavlović, Maja, Schlaepfer, Carl-Wilhelm, Daul, Claude, "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect" in Journal of Molecular Structure: Theochem, 954, no. 1-3 (2010):86-93, https://doi.org/10.1016/j.theochem.2010.04.020 . .