Relativistic Coupled-cluster Calculations Of Chlorine L-edge Spectrum Of Ch2icl
Lin, Zhe
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https://hdl.handle.net/2142/116883
Description
Title
Relativistic Coupled-cluster Calculations Of Chlorine L-edge Spectrum Of Ch2icl
Author(s)
Lin, Zhe
Contributor(s)
Cheng, Lan
Zhang, Chaoqun
Zheng, Xuechen
Issue Date
2022-06-20
Keyword(s)
Comparing theory and experiment
Abstract
We present a computational study of x-ray absorption spectra for CH$_{3}$Cl and CH$_{2}$ICl using relativistic equation-of-motion coupled-cluster methods with spin-orbit coupling. The 1:1 ratio of the peak intensities for the chlorine L$_3$ edge and L$_2$ edge in the experimental x-ray absorption spectrum of CH$_{2}$ICl [1] shows an interesting deviation from the ratio of 2:1 between 2p$_{3/2}$ and 2p$_{1/2}$ electrons. Here we study the origin of this phenomenon using high-accuracy \textit{ab initio} calculations. Our computational results explain the relation between this anomaly in intensities and “multiplet effects” [2].
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\noindent \large \textbf{Reference:}
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[1] Z. Yang, K. Schnorr, A. Bhattacherjee, P.-L. Lefebvre, M. Epshtein, T. Xue, J.F. Stanton, and S.R. Leone, J. Am. Chem. Soc. \textbf{140}, 13360 (2018).
[2] F. de Groot, Coordination Chemistry Reviews \textbf{249}, 31 (2005).
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