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Updated: Sep 22, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements
Xuechen Zheng1, Chaoqun Zhang1, Zheqi Jin2
1Department of Chemistry, The Johns Hopkins University, Baltimore, MD 21218, USA. lcheng24@jhu.edu.
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.
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