Calculation of the Jahn-Teller parameters with DFT

• 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
• ISSN: 0352-5139; 1820-7421

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. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 172035]