Relativistic Coupled-cluster Calculations Of Chlorine L-edge Spectrum Of Ch2icl

Lin, Zhe

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https://hdl.handle.net/2142/116883 Copy

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]. \vspace{0.4cm} \noindent \large \textbf{Reference:} \small [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).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Handle URL

https://hdl.handle.net/2142/116883

DOI

https://doi.org/10.15278/isms.2022.MJ08

Copyright and License Information

Copyright 2022 held by the authors

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