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 Copy

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

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

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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