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Intrinsic Distortion Path in the analysis of the Jahn-Teller effect

Authorized Users Only
2010
Authors
Zlatar, Matija
Gruden-Pavlović, Maja
Schläpfer, Carl-Wilhelm
Daul, Claude
Article (Published version)
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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.
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
Publisher:
  • Elsevier Science Bv, Amsterdam
Projects:
  • Hemijske i biohemijske konsekvence metal-ligand interakcija, II. deo (RS-142017)

DOI: 10.1016/j.theochem.2010.04.020

ISSN: 0166-1280

WoS: 000280928900012

Scopus: 2-s2.0-77954658771
[ Google Scholar ]
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18
URI
http://cer.ihtm.bg.ac.rs/handle/123456789/699
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