Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory

被引:0
|
作者
Kozimor, Stosh A. [1 ]
Yang, Ping [1 ,2 ]
Batista, Enrique R. [1 ]
Boland, Kevin S. [1 ]
Burns, Carol J. [1 ]
Clark, David L. [1 ]
Conradson, Steven D. [1 ]
Martin, Richard L. [1 ]
Wilkerson, Marianne P. [1 ]
Wolfsberg, Laura E. [1 ]
机构
[1] Los Alamos National Laboratory, Los Alamos, NM 87545, United States
[2] W.R. Wiley Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352, United States
来源
关键词
X ray absorption spectroscopy;
D O I
暂无
中图分类号
学科分类号
摘要
Journal article (JA)
引用
收藏
页码:12125 / 12136
相关论文
共 50 条
  • [41] X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
    Fernando, Ranelka G.
    Balhoff, Mary C.
    Lopata, Kenneth
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (02) : 646 - 654
  • [42] Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory
    Zhang, Yu
    Biggs, Jason D.
    Healion, Daniel
    Govind, Niranjan
    Mukamel, Shaul
    JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (19):
  • [43] Measuring the kernel of time-dependent density functional theory with X-ray absorption spectroscopy of 3d transition metals -: art. no. 253006
    Scherz, A
    Gross, EKU
    Appel, H
    Sorg, C
    Baberschke, K
    Wende, H
    Burke, K
    PHYSICAL REVIEW LETTERS, 2005, 95 (25)
  • [44] Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
    Kasper, Joseph M.
    Lestrange, Patrick J.
    Stetina, Torin F.
    Lia, Xiaosong
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (04) : 1998 - 2006
  • [45] Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response
    Herbert, John M.
    Zhu, Ying
    Alam, Bushra
    Ojha, Avik Kumar
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (19) : 6745 - 6760
  • [46] Involvement of 5f Orbitals in the Covalent Bonding between the Uranyl Ion and Trialkyl Phosphine Oxide: Unraveled by Oxygen K-Edge X-ray Absorption Spectroscopy and Density Functional Theory
    Zhang, Yusheng
    Duan, Wuhua
    Yang, Yuning
    Jian, Tian
    Qiao, Yusen
    Ren, Guoxi
    Zhang, Nian
    Zheng, Lei
    Yan, Wensheng
    Wang, Jianchen
    Chen, Jing
    Minasian, Stefan G.
    Sun, Taoxiang
    INORGANIC CHEMISTRY, 2022, 61 (01) : 92 - 104
  • [47] Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
    Stetina, Torin F.
    Kasper, Joseph M.
    Li, Xiaosong
    JOURNAL OF CHEMICAL PHYSICS, 2019, 150 (23):
  • [48] Electronic control of the "Bailar Twist" in formally d0-d2 molybdenum tris(dithiolene) complexes:: A sulfur K-edge X-ray absorption spectroscopy and density functional theory study
    Tenderholt, Adam L.
    Szilagyi, Robert K.
    Holm, Richard H.
    Hodgson, Keith O.
    Hedman, Britt
    Solomon, Edward I.
    INORGANIC CHEMISTRY, 2008, 47 (14) : 6382 - 6392
  • [49] Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules
    Fouda, Adam A. E.
    Besley, Nicholas A.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 41 (11) : 1081 - 1090
  • [50] Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
    Besley, Nicholas A.
    Peach, Michael J. G.
    Tozer, David J.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (44) : 10350 - 10358