Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF- Anion

Burak A Tufekci; Kathryn Foreman; João G F Romeu; David A Dixon; Kirk A Peterson; L Cheng; Kit H Bowen

doi:10.1021/acs.jpclett.4c02845

Anion Photoelectron Spectroscopy and Ab Initio Studies of the UF^- Anion

J Phys Chem Lett. 2024 Dec 5;15(48):11932-11938. doi: 10.1021/acs.jpclett.4c02845. Epub 2024 Nov 21.

Authors

Burak A Tufekci¹, Kathryn Foreman¹, João G F Romeu², David A Dixon², Kirk A Peterson³, L Cheng¹, Kit H Bowen¹

Affiliations

¹ Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States.
² Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.
³ Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, United States.

PMID: 39574013
DOI: 10.1021/acs.jpclett.4c02845

Abstract

A synergistic anion photoelectron spectroscopic and ab initio computational study of photodetachment of UF^- 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^- are confirmed to be dominated by ionic bonding. The usefulness of the spinor CCSD(T) approach is demonstrated.