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

被引：0
|
作者：
Tufekci, Burak A. [1 ]
Foreman, Kathryn [1 ]
Romeu, Joao G. F. [2 ]
Dixon, David A. [2 ]
Peterson, Kirk A. [3 ]
Cheng, L. [1 ]
Bowen, Kit H. [1 ]
机构：
[1] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA
[2] Univ Alabama, Dept Chem & Biochem, Tuscaloosa, AL 35487 USA
[3] Washington State Univ, Dept Chem, Pullman, WA 99164 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2024年 / 15卷 / 48期
关键词：
QUANTUM-CHEMICAL CALCULATIONS; ELECTRONIC-STRUCTURE; BASIS-SETS; INFRARED-SPECTRA; CLUSTER ANIONS; EXCITED-STATES; URANIUM; THERMOCHEMISTRY; FLUORESCENCE; SPECTROMETRY;
D O I：
10.1021/acs.jpclett.4c02845
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：11932 / 11938
页数：7
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