Density Functional Theory for the Study of the Multimode Jahn-Teller Effect
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 mol...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | deu |
| Published: |
Swiss Chemical Society
2010-03-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://www.chimia.ch/chimia/article/view/4820 |