Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements. Issue 22 (26th May 2022)

• Record Type: Journal Article
• Authors: Zheng, Xuechen; Zhang, Chaoqun; Jin, Zheqi; Southworth, Stephen H.; Cheng, Lan
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 22(2022)
• Page Start: 13587
• Page End: 13596
• Publication Date: 2022-05-26
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp00993e
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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.