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Density functional theory for the study of the multimode Jahn-Teller effect.

Matija Zlatar¹, Maja Gruden-Pavlović, Carl-Wilhelm Schläpfer

¹Department of Chemistry, University of Fribourg, 9 Ch. du Musee, CH-1700 Fribourg. matija.zlatar@unifr.ch

|December 15, 2010

Summary

The Jahn-Teller (JT) theorem explains molecular distortions. A new multideterminental-DFT method precisely calculates JT parameters and intrinsic distortion paths, revealing electronic and nuclear coupling.

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Area of Science:

Quantum Chemistry
Molecular Physics
Computational Chemistry

Background:

The Jahn-Teller (JT) theorem predicts structural distortions in degenerate electronic states to lower energy and symmetry.
Understanding these distortions is crucial for predicting molecular behavior and properties.

Purpose of the Study:

To describe a multideterminental-DFT method for calculating JT parameters in JT-active molecules.
To introduce a method for calculating the intrinsic distortion path (IDP) of JT distortions.

Main Methods:

Utilized multideterminental-DFT for calculating JT parameters.
Employed harmonic approximation to analyze JT distortions as linear combinations of totally symmetric normal modes.
Calculated the intrinsic distortion path (IDP) from high to low symmetry configurations.

Main Results:

Successfully calculated JT parameters for JT-active molecules using the described multideterminental-DFT approach.
The method allows for the exact calculation of the intrinsic distortion path (IDP).
The results provide direct insight into the coupling between electronic structure and nuclear movements.

Conclusions:

The developed multideterminental-DFT method is effective for studying Jahn-Teller effects.
The intrinsic distortion path calculation offers a precise way to analyze molecular distortions.
This approach enhances understanding of the interplay between electronic states and molecular geometry.