Using core-hole reference states for calculating X-ray photoelectron and emission spectra-Reference-Cited by-同舟云学术

Using core-hole reference states for calculating X-ray photoelectron and emission spectra

Published:2022 Issue:18 Volume:24 Page:11259-11267
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Dreuw Andreas¹^ORCID,Fransson Thomas²^ORCID

Affiliation:

1. Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, Heidelberg 69120, Germany

2. Department of Theoretical Chemistry and Biology, KTH Royal Institute of Technology, Stockholm 10691, Sweden

Abstract

A protocol for removing near-singularities in post-HF calculations of core-ionization energies and X-ray emission spectra is presented, enabling highly reliable calculations of such properties for large molecules and when using large basis sets.

Funder

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00584K

Reference60 articles.

1. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

2. X-Ray Absorption and X-Ray Emission Spectroscopy: Theory and Applications , ed. J. A. van Bokhoven and C. Laberti , John Wiley & Sons , 2016

3. High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes—electronic and structural information

4. Many-body theory of core holes

5. Many-body theory of core-valence excitations

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