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 Title: SUB-EV ACCURACY DELTA-COUPLED-CLUSTER CALCULATIONS FOR HETERO-SITE DOUBLE CORE-IONIZED STATES Author(s): Liu, Junzi Contributor(s): Young, Linda ; Doumy, Gilles ; Cheng, Lan ; Zheng, Xuechen Subject(s): Theory and Computation Abstract: Benchmark scalar-relativistic delta-coupled-cluster calculations of hetero-site double core ionization energies of small molecules containing second-row elements are presented. Comparing with equation-of-motion coupled-cluster method, the delta-CC method with core-valence separation shows high accuracy for calculating single core ionization energies with relative low computational cost$^{[1,2]}$. This study has focused on high-spin triplet components of two-site double core-ionized states, which are single reference in character and consistent with the use of standard coupled-cluster methods. Contributions to computed double core ionization energies from electron-correlation and basis-set effects as well as corrections to the core-valence separation approximation have been analyzed. Based on systematic convergence of computational results with respect to these effects, delta-coupled-cluster calculations have been shown to be capable of providing accurate double core ionization energies with remaining errors estimated to be below 0.3 eV. The predictions for the double core ionization energies of \chem{CF_4}, \chem{CH_3F}, \chem{CH_3CF_3}, and \chem{CH_2FCF_3} are reported. The perspective of these molecules to be used in the experimental studies of two-site double core-ionized states that are involved in x-ray pump/x-ray probe studies of electronic and molecular dynamics following inner shell ionization or excitation is discussed. \begin{thebibliography}{ISMS} \bibitem{Xuechen2019} X. Zheng and L. Cheng, J. Chem. Theory Comput. \textbf{15}, 4945(2019). \bibitem{Junzi2019} J. Liu, D. Matthews, S. Coriani and L. Cheng, J. Chem. Theory Comput. \textbf{15}, 1642(2019). \end{thebibliography} Issue Date: 22-Jun-20 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/107452 Date Available in IDEALS: 2020-06-26
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