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Strong static and dynamic Jahn-Teller and pseudo-Jahn-Teller effects in niobium tetrafluoride

We present a first-principles study of the static and dynamic aspects of the strong Jahn-Teller (JT) and pseudo-JT (PJT) effects in niobium tetrafluoride, NbF4, in the manifold of its electronic ground state, 2E, and its first excited state, 2T2. The complex topography of the full-dimensional multi-...

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Main Authors: Vasilyev, Oleg A. (Author) , Nandipati, Krishna Reddy (Author) , Navarkin, Ilya S. (Author) , Solomonik, Victor G. (Author) , Domcke, Wolfgang (Author)
Format: Article (Journal)
Language:English
Published: 22 March 2021
In: The journal of chemical physics
Year: 2021, Volume: 154, Issue: 12, Pages: 1-11
ISSN:1089-7690
DOI:10.1063/5.0045905
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0045905
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0045905
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Author Notes:Oleg A. Vasilyev, Krishna R. Nandipati, Ilya S. Navarkin, Victor G. Solomonik, and Wolfgang Domcke

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