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Density Functional Theory for the Study of the Multimode Jahn-Teller Effect

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2010
s10.pdf (143.9Kb)
Authors
Zlatar, Matija
Gruden-Pavlović, Maja
Schläpfer, Carl-Wilhelm
Daul, Claude
Article (Published version)
,
Schweizerische Chemische Gesellschaft
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Abstract
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.
Keywords:
Density Functional Theory / Intrinsic distortion path / Jahn-Teller effect
Source:
Chimia, 2010, 64, 3, 161-164
Publisher:
  • Swiss Chemical Society
Projects:
  • Swiss National Science Foundation

DOI: 10.2533/chimia.2010.161

ISSN: 0009-4293

PubMed: 21140911

WoS: 000276613600012

Scopus: 2-s2.0-77951552771
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2629
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