Issue 22, 2022

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
28 2月 2022
Accepted
04 5月 2022
First published
05 5月 2022

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

Author version available

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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