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

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...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2024-12, Vol.15 (48), p.11932-11938
Main Authors: Tufekci, Burak A., Foreman, Kathryn, Romeu, João G. F., Dixon, David A., Peterson, Kirk A., Cheng, L., Bowen, Kit H.
Format: Article
Language:English
Subjects:
Physical Insights into Light Interacting with Matter
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Summary: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.
ISSN:1948-7185
1948-7185
DOI:10.1021/acs.jpclett.4c02845