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
相关论文
共 50 条
  • [31] Anion photoelectron spectroscopy of protein chromophores
    Henley, Alice
    Fielding, Helen H.
    INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 2019, 38 (01) : 1 - 34
  • [32] Anion photoelectron imaging spectroscopy of glyoxal
    Xue, Tian
    Dixon, Andrew R.
    Sanov, Andrei
    CHEMICAL PHYSICS LETTERS, 2016, 660 : 205 - 208
  • [33] PHOTOELECTRON-SPECTROSCOPY OF THE CYCLOPROPOXIDE ANION
    CASEY, SM
    DAHLKE, GD
    KASS, SR
    LEOPOLD, DG
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1994, 207 : 317 - PHYS
  • [34] PHOTOELECTRON-SPECTROSCOPY OF THE PHENYLNITRENE ANION
    TRAVERS, MJ
    COWLES, DC
    CLIFFORD, EP
    ELLISON, GB
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (22) : 8699 - 8701
  • [35] Anion photoelectron spectroscopy of BN-
    Asmis, KR
    Taylor, TR
    Neumark, DM
    CHEMICAL PHYSICS LETTERS, 1998, 295 (1-2) : 75 - 81
  • [36] Photoelectron spectroscopy of pyrazine anion clusters
    Song, JK
    Lee, NK
    Kim, SK
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (04): : 1589 - 1594
  • [37] Photoelectron spectroscopy and thermochemistry of the peroxyacetate anion
    Villano, Stephanie M.
    Eyet, Nicole
    Wren, Scott W.
    Ellison, G. Barney
    Bierbaum, Veronica M.
    Lineberger, W. Carl
    EUROPEAN JOURNAL OF MASS SPECTROMETRY, 2010, 16 (03) : 255 - 268
  • [38] Photoelectron Spectroscopy and Thermochemistry of the Peroxyformate Anion
    Villano, Stephanie M.
    Eyet, Nicole
    Wren, Scott W.
    Ellison, G. Barney
    Bierbaum, Veronica M.
    Lineberger, W. Carl
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (01): : 191 - 200
  • [39] Anion-Additive Interactions Studied by Ab Initio Calculations and Raman Spectroscopy
    Scheers, Johan
    Kalita, Michal
    Johansson, Patrik
    Zukowska, Grazyna Z.
    Wieczorek, Wladyslaw
    Jacobsson, Per
    JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2009, 156 (04) : A305 - A308
  • [40] Anion photoelectron spectroscopy and ab initio calculations of the gas phase chloride-carbon monoxide complex: Cl-•••CO
    Lapere, K. M.
    LaMacchia, R. J.
    Quak, L. H.
    McKinley, A. J.
    Wild, D. A.
    CHEMICAL PHYSICS LETTERS, 2011, 504 (1-3) : 13 - 19
12345