Calculation of the Jahn-Teller parameters with DFT - Authors Review

Matija Zlatar; Maja Gruden

doi:10.2298/JSC190510064Z

PDF (3,515 kB)

Published: Aug 29, 2019

DOI: https://doi.org/10.2298/JSC190510064Z

Keywords:

vibronic coupling density functional theory intrinsic distortion path distortion transition metal complexes organic ions and radicals

Matija Zlatar

University of Belgrade-Institute of Chemistry, Technology and Metallurgy, Department of Chemistry, Njegoševa 12, Belgrade

Maja Gruden

University of Belgrade, Faculty of Chemistry, Studentski trg 12-16, Belgrade

http://orcid.org/0000-0002-0746-5754

Abstract

In this review, а 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.

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[1]

M. Zlatar and M. Gruden, “Calculation of the Jahn-Teller parameters with DFT - Authors Review”, J. Serb. Chem. Soc., vol. 84, no. 8, pp. 779–800, Aug. 2019.

Issue

Vol. 84 No. 8 (2019): Special Issue Devoted to Academician Miljenko Perić

Section

Special Issue Devoted to Prof. emeritus Miljenko Perić

Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.

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