Anion Photoelectron Spectroscopy and Quantum Chemical Study in ThF <sup>–</sup>
The photodetachment of ThF – has been investigated by combining photoelectron spectroscopy with relativistic quantum chemistry calculations. The electron affinity (EA) of ThF is experimentally determined to be 0.680 ± 0.007 eV. We also calculated the adiabatic detachment energy (ADE) and first vertical detachment energy (VDE 1 ) of the anion to be 0.558 and 0.592 eV at the CCSD(T) level, respectively. The experimentally observed spectroscopic bands were accurately assigned to the relativistic electronic states of ThF with the aid of SO-CASPT2 calculations, and the calculated values are in good agreement with the experimental measurements, with discrepancies within 0.08 eV.
Authors
- Chuangang Ning (ORCID: https://orcid.org/0000-0002-3158-1253)
- Zejie Fei
- Xiao‐Gen Xiong (ORCID: https://orcid.org/0000-0002-3230-9657)
- Changwu Dong (ORCID: https://orcid.org/0000-0002-5642-5310)
- Hongtao Liu (ORCID: https://orcid.org/0000-0001-6450-2585)
Institutions
- Sun Yat-sen University (CN)
- Chinese Academy of Sciences (CN)
- Institute for Nuclear Research (RU)
- Shanghai Institute of Applied Physics (CN)
- Beijing Academy of Quantum Information Sciences (CN)
- Tsinghua University (CN)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2026-06-18
- DOI
- https://doi.org/10.1021/acs.jpclett.6c01499
- Primary Topic
- Inorganic Fluorides and Related Compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00