University of Illinois Urbana-Champaign

Benchmark calculation of k-edge ionization energies using exact-two-component coupled-cluster methods

Liu, Junzi

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https://hdl.handle.net/2142/100692

Description

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.
Issue Date
2018-06-22
Keyword(s)
Comparing theory and experiment
Date of Ingest
  • 2018-08-17T16:09:32Z
  • 2018-12-12T22:37:01Z
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 coupledcluster 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. References [1] D. Matthews, and J. F. Stanton, J. Chem. Phys. 142, 064108 (2015). [2] K. G. Dyall, J. Chem. Phys. 106, 9618 (1997). [3] For example, see R. H. Myhre, T. J. A. Wolf, L. Cheng, S. Nandi, S. Coriani, M. Guhr and H. Koch, J. Chem. ¨ Phys. 148, 064106 (2018). [4] S. Coriani, and H. Koch, J. Chem. Phys. 143, 181103 (2015).
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/100692
DOI
10.15278/isms.2018.FC08
Copyright and License Information
Copyright 2018 Junzi Liu

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Abstracts & Presentations - 2018 International Symposium on Molecular Spectroscopy PRIMARY