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-...
Saved in:
| Main Authors: | , , , , |
|---|---|
| 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 
|
| Author Notes: | Oleg A. Vasilyev, Krishna R. Nandipati, Ilya S. Navarkin, Victor G. Solomonik, and Wolfgang Domcke |
| Summary: | 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-sheeted adiabatic JT/PJT surfaces is analyzed computationally at the complete-active-space self-consistent-field (CASSCF) and multireference second-order perturbation levels of electronic structure theory, providing a detailed characterization of minima, saddle points, and minimum-energy conical intersection points. The calculations reveal that the tetrahedral (Td) configuration of NbF4 undergoes strong JT distortions along the bending mode of e symmetry, yielding tetragonal molecular structures of D2d symmetry with Td → D2d stabilization energies of about 2000 cm−1 |
|---|---|
| Item Description: | Gesehen am 21.07.2021 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0045905 |