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Calculation of the Jahn-Teller parameters with DFT

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2019 Serbia English Publisher:National Library of SerbiaJournal:Journal of the Serbian Chemical Society, volume 84, pages 779-800 (issn: 0352-5139, eissn: 1820-7421,

Authors: Matija Zlatar; Maja Gruden;

doi: 10.2298/jsc190510064z

Calculation of the Jahn-Teller parameters with DFT

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Abstract

In this review, ? density functional theory (DFT) procedure is presented to calculate the Jahn?Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented. The summarized results and their comparison to experimentally estimated values and high-level ab initio calculations, not only prove the good ability of the used approach, but also provide many answers to the intriguing behavior of JT active molecules.

Country

Serbia

Related Organizations

University of Belgrade, Faculty of Chemistry
Serbia
University of Belgrade
Serbia

Keywords

Chemistry, Jahn-Teller effect, Jahn-Teller parameters, distortion, vibronic coupling, organic ions and radicals, DFT, QD1-999, density functional theory, intrinsic distortion path, transition metal complexes

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