University of Illinois Urbana-Champaign

Relativistic Delta-coupled-cluster Calculations Of K-edge Core-ionization Energies For Third-row Elements

Zheng, Xuechen

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TB11_1.pptx
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https://hdl.handle.net/2142/116554

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Title
Relativistic Delta-coupled-cluster Calculations Of K-edge Core-ionization Energies For Third-row Elements
Author(s)
Zheng, Xuechen
Contributor(s)
  • Cheng, Lan
  • Zhang, Chaoqun
Issue Date
2022-06-21
Keyword(s)
Mini-symposium: Benchmarking in Spectroscopy
Abstract
Core-valance separated delta-coupled-cluster (CVS-$\Delta$CC) with spin-free exact two-component theory in its one-electron variant (SFX2C-1e) has been shown to provide quantitative description of core-ionization energies for second-row elements [1]. Here we extend the applicability of CVS-$\Delta$CC calculations to K-edge core-ionization energies for third-row elements. We develop a revised CVS scheme to make it applicable in larger basis sets. Basis-sets effects have been demonstrated to be important. The use of uncontracted cc-pCVTZ basis sets for target atom and cc-pVTZ sets for the other atoms appears to be an efficient and accurate approach (cc-pCVTZ-unc*). High-level relativistic (HLR) corrections beyond the SFX2C-1e, including two-electron picture change, spin-orbit coupling, Breit interaction and QED effects have been taken into account and shown to play an important role. SFX2C-1e CVS-$\Delta$CCSD(T)/cc-pCVTZ-unc* calculations augmented with high-level relativistic corrections can provide highly accurate K-edge core-ionization energies of third-row elements with deviation of less than 0.5 eV from experimental values. \\ \Large \textbf{Reference} \\ \small [1] Zheng, Cheng, J. Chem. Theory Comput. \textbf{15}, 4945–4955 (2019).
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116554
DOI
https://doi.org/10.15278/isms.2022.TB11
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Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY