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

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...

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Bibliographic Details
Main Authors:	Matija Zlatar, Maja Gruden-Pavlović, Carl-Wilhelm Schläpfer, Claude Daul
Format:	Article
Language:	deu
Published:	Swiss Chemical Society 2010-03-01
Series:	CHIMIA
Subjects:	Density functional theory Intrinsic distortion path Jahn-teller effect
Online Access:	https://www.chimia.ch/chimia/article/view/4820

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