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Title:BENCHMARK CALCULATION OF K-EDGE IONIZATION ENERGIES USING EXACT-TWO-COMPONENT COUPLED-CLUSTER METHODS
Author(s):Liu, Junzi
Contributor(s):Cheng, Lan; Matthews, Devin A.
Subject(s):Comparing theory and experiment
Abstract:With the recent efficient implementation of coupled-cluster techniques with the inclusion of quadruple excitations [1] as well as the development of relativistic exact two-component theory [2], calculations of core-ionized/excited states aiming at high accuracy have become feasible [3]. Here we extend a preliminary study presented during the last ISMS to an extensive benchmark study involving twenty-six K-edge ionization energies of first-row elements (C, O, N, F) in fifteen molecules. Core-valence separation [4] has been used to facilitate the convergence of the equation-of-motion coupled-cluster equation for the core-ionized states. Effects from high-level correlation, geometrical relaxation, and vibrational corrections are critically analyzed, and the computed results are carefully compared with the corresponding experimental data. \begin{thebibliography}{ISMS} \bibitem{Devin2015} D. Matthews, and J. F. Stanton, J. Chem. Phys. \textbf{142}, 064108 (2015). \bibitem{Dyall1997} K. G. Dyall, J. Chem. Phys. \textbf{106}, 9618 (1997). \bibitem{Lan2018} For example, see R. H. Myhre, T. J. A. Wolf, L. Cheng, S. Nandi, S. Coriani, M. G{\"u}hr and H. Koch, J. Chem. Phys. \textbf{148}, 064106 (2018). \bibitem{Sonia2015} S. Coriani, and H. Koch, J. Chem. Phys. \textbf{143}, 181103 (2015). \end{thebibliography}
Issue Date:06/22/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100692
DOI:10.15278/isms.2018.FC08
Other Identifier(s):FC08
Date Available in IDEALS:2018-08-17
2018-12-12


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