Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
DOI:
https://doi.org/10.2533/chimia.2010.161Keywords:
Density functional theory, Intrinsic distortion path, Jahn-teller effectAbstract
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.Downloads
Published
2010-03-31
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Scientific Articles
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Copyright (c) 2010 Swiss Chemical Society
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
How to Cite
[1]
Chimia 2010, 64, 161, DOI: 10.2533/chimia.2010.161.