Calculation of the Jahn-Teller parameters with DFT
نویسندگان
چکیده
منابع مشابه
The Calculation of Spectroscopic Jahn-Teller Parameters by ab initio Methods
We report a general method for the calculation of Jahn-Teller coupling constants by ab initio methods widely available today in standard packages. The vibrational frequencies corresponding to those obtained experimentally are calculated at the symmetric position using a generalized restricted Hartree-Fock (GRHF) wavefunction. The energy of the symmetric configuration is calculated as a conical ...
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ژورنال
عنوان ژورنال: Journal of the Serbian Chemical Society
سال: 2019
ISSN: 0352-5139,1820-7421
DOI: 10.2298/jsc190510064z