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.
Keywords:
Intrinsic Distortion Path / Jahn-Teller Effect / Density Functional Theory / Cu-3 / Metallocenes
Source:
Journal of Molecular Structure-Theochem, 2010, 954, 1-3, 86-93
TY - JOUR
AU - Zlatar, Matija
AU - Gruden-Pavlović, Maja
AU - Schläpfer, Carl-Wilhelm
AU - Daul, Claude
PY - 2010
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/699
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.
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 Schläpfer, Carl-Wilhelm and Daul, Claude",
year = "2010",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/699",
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.",
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, Schläpfer C, Daul C. Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. Journal of Molecular Structure-Theochem. 2010;954(1-3):86-93
Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C. (2010). Intrinsic Distortion Path in the analysis of the Jahn-Teller effect.
Journal of Molecular Structure-TheochemElsevier Science Bv, Amsterdam., 954(1-3), 86-93.
https://doi.org/10.1016/j.theochem.2010.04.020
Zlatar Matija, Gruden-Pavlović Maja, Schläpfer Carl-Wilhelm, Daul Claude, "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect" 954, no. 1-3 (2010):86-93,
https://doi.org/10.1016/j.theochem.2010.04.020 .
