Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements

Xuechen Zheng; Chaoqun Zhang; Zheqi Jin; Stephen H. Southworth; Lan Cheng

doi:10.1039/D2CP00993E

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Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements†

Xuechen Zheng,

^a Chaoqun Zhang,^a Zheqi Jin,^b Stephen H. Southworth^c and Lan Cheng

*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry, The Johns Hopkins University, Baltimore, MD 21218, USA
E-mail: lcheng24@jhu.edu

^b Department of Chemistry, University College London, London, WC1E 6BT, UK

^c Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA

Abstract

A benchmark computational study of K-edge core-ionization energies of third-row elements using relativistic delta-coupled-cluster (ΔCC) methods and a revised core-valence separation (CVS) scheme is reported. High-level relativistic (HLR) corrections beyond the spin-free exact two-component theory in its one-electron variant (SFX2C-1e), including the contributions from two-electron picture-change effects, spin–orbit coupling, the Breit term, and quantum electrodynamics effects, have been taken into account and demonstrated to play an important role. Relativistic ΔCC calculations are shown to provide accurate results for core-ionization energies of third-row elements. The SFX2C-1e-CVS-ΔCC results augmented with HLR corrections show a maximum deviation of less than 0.5 eV with respect to experimental values.

This article is part of the themed collections: Recent Advances in Modelling Core-Electron Spectroscopy and 2022 PCCP HOT Articles

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DOI: https://doi.org/10.1039/D2CP00993E
Article type: Paper
Submitted: 28 Feb 2022
Accepted: 04 May 2022
First published: 05 May 2022

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Phys. Chem. Chem. Phys., 2022,24, 13587-13596

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Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements

X. Zheng, C. Zhang, Z. Jin, S. H. Southworth and L. Cheng, Phys. Chem. Chem. Phys., 2022, 24, 13587 DOI: 10.1039/D2CP00993E

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Physical Chemistry Chemical Physics

Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements†

Abstract

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Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements

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