Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules-Reference-Cited by-同舟云学术

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Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2–/1– molecules

Published:2019-03-14 Issue:10 Volume:150 Page:104106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Maganas Dimitrios¹^ORCID,Kowalska Joanna K.²^ORCID,Nooijen Marcel³^ORCID,DeBeer Serena²^ORCID,Neese Frank¹^ORCID

Affiliation:

1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

2. Max-Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany

3. Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5051613

Reference91 articles.

1. Measurement of the Ligand Field Spectra of Ferrous and Ferric Iron Chlorides Using 2p3d RIXS

2. X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2]n Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron–Sulfur Clusters

3. First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

4. L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

5. Measuring Spin-Allowed and Spin-Forbidden d–d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering

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