On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra-Reference-Cited by-同舟云学术

On the choice of reference orbitals for linear-response calculations of solution-phase K-edge X-ray absorption spectra

Published:2022 Issue:42 Volume:24 Page:26170-26179
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Carter-Fenk Kevin¹^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA 94720, USA

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA

Abstract

X-ray absorption spectra of liquids calculated with linear-response theories like TDDFT and CIS are dramatically improved with core-ion reference orbitals.

Funder

U.S. Department of Energy

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/D2CP04077H

Reference91 articles.

1. Y.Joly and S.Grenier , X-ray absorption and X-ray emission spectroscopy , John Wiley & Sons, Ltd ., West Sussex , 2016

2. Microheterogeneity in Aqueous Acetonitrile Solution Probed by Soft X-ray Absorption Spectroscopy

3. Aqueous Solvation of Ammonia and Ammonium: Probing Hydrogen Bond Motifs with FT-IR and Soft X-ray Spectroscopy

4. Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid–Base Pairs

5. Near-Quantitative Predictions of the First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge X-ray Absorption Near-Edge Spectroscopy

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