Calculation of the Jahn-Teller parameters with DFT

Calculation of the Jahn-Teller parameters with DFT

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 distorti...

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Bibliographic Details
Main Authors: Zlatar Matija, Gruden Maja
Format: Article
Language:English
Published: Serbian Chemical Society 2019-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
vibronic coupling
density functional theory
intrinsic distortion path
distortion
transition metal complexes
organic ions and radicals
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900064Z.pdf

Internet

http://www.doiserbia.nb.rs/img/doi/0352-5139/2019/0352-51391900064Z.pdf

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