Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF<sup>–</sup> Anion
A synergistic anion photoelectron spectroscopic and <i>ab initio</i> computational study of photodetachment of UF<sup>-</sup> is reported. The measurement determined a vertical detachment energy of 0.63(03) eV, which is consistent with a spinor-based relativistic coupled-cluster CCSD(T) value of 0.61 eV. The complex spectral features due to excited electronic states and vibrational progressions of UF are analyzed and assigned with the help of spin-orbit-coupled multireference perturbation theory and spinor-based relativistic coupled-cluster calculations. UF and UF<sup>-</sup> are confirmed to be dominated by ionic bonding. The usefulness of the spinor CCSD(T) approach is demonstrated.
Authors
- João Gabriel Farias Romeu (ORCID: https://orcid.org/0000-0003-2345-8770)
- Kirk A. Peterson (ORCID: https://orcid.org/0000-0003-4901-3235)
- Lan Cheng (ORCID: https://orcid.org/0000-0003-1165-9559)
- Kathryn Foreman (ORCID: https://orcid.org/0000-0002-7388-8165)
- Kit H. Bowen (ORCID: https://orcid.org/0000-0002-2858-6352)
- David A. Dixon (ORCID: https://orcid.org/0000-0002-9492-0056)
- Burak A. Tufekci (ORCID: https://orcid.org/0000-0002-6964-6630)
Institutions
- Johns Hopkins University (US)
- University of Alabama (US)
- Washington State University (US)
Publication Details
- Journal
- The Journal of Physical Chemistry Letters
- Published
- 2024-11-22
- DOI
- https://doi.org/10.1021/acs.jpclett.4c02845
- Citations
- 4
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.35
Funders
- U.S. Department of Energy
- Washington State University
- University of Alabama
- Basic Energy Sciences