2024
DOI: 10.1021/acs.jpca.4c04089
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Elucidating Anomalous Intensity Ratios in Chlorine L-Edge X-ray Absorption Spectroscopy: Multiplet Effects and Core Rydberg Transitions

Zhe Lin,
Junzi Liu,
Chaoqun Zhang
et al.

Abstract: A relativistic core−valence-separated equation-of-motion coupled cluster (CVS-EOM-CC) study of chlorine L 2,3 -edge X-ray absorption near-edge structure (XANES) spectra using CH 3 Cl and CH 2 ICl as representative molecules is reported. The nearly identical intensity for the main features in the L 2 -and L 3 -edge XANES spectra is attributed to multiplet effects and the overlap between core−valence and core Rydberg transitions. The multiplet effects originating from the interaction between the core hole and th… Show more

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