| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374729 | Chemical Physics | 2011 | 10 Pages |
Abstract
⺠Jahn-Teller potential-energy surfaces of 5EⲠstates of MnF3 and CoF3 calculated. ⺠The JT coupling parameters have been determined up to sixth order. ⺠Vibronic spectra computed with two-mode JT Hamiltonian including spin-orbit coupling. ⺠First ab initio study of the dynamical JT effect in transition-metal trifluorides.
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Authors
Padmabati Mondal, Daniel Opalka, Leonid V. Poluyanov, Wolfgang Domcke,