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Intrinsic Distortion Path in the Analysis of the Jahn-Teller Effect

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Matija Zlatar, Maja Gruden-Pavlovic, Carl-Wilhelm Schlaepfer, Claude Daul,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Journal of Molecular Structure: THEOCHEM
Volume (Issue) 2010
Page(s) 86 - 93
Title of proceedings Journal of Molecular Structure: THEOCHEM
DOI 10.1016/j.theochem.2010.04.020"


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 com- bination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distor- tion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give di- rect insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu3 cluster, cobaltocene and manganocene are reported.