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Title: Analysis of X-ray adsorption edges: L 2,3 edge of FeCl 4 -

Abstract

We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L 2,3 edge of FeCl 4. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L 2,3 edge and comparison of theoretical predictions for the Fe 3+ cation and FeCl 4-. The electronic structure is obtained from theoretical wavefunctions for the ground and excited states.

Authors:
ORCiD logo [1];  [2];  [3]; ORCiD logo [3];  [3]
  1. Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA
  2. Consultant, Austin, Texas 78730, USA
  3. Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1422309
Report Number(s):
PNNL-SA-131505
Journal ID: ISSN 0021-9606; 48274; KC0302060
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 147; Journal Issue: 22
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory

Citation Formats

Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., and Rosso, Kevin M.. Analysis of X-ray adsorption edges: L2,3 edge of FeCl4-. United States: N. p., 2017. Web. doi:10.1063/1.5006223.
Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., & Rosso, Kevin M.. Analysis of X-ray adsorption edges: L2,3 edge of FeCl4-. United States. doi:10.1063/1.5006223.
Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., and Rosso, Kevin M.. Thu . "Analysis of X-ray adsorption edges: L2,3 edge of FeCl4-". United States. doi:10.1063/1.5006223.
@article{osti_1422309,
title = {Analysis of X-ray adsorption edges: L2,3 edge of FeCl4-},
author = {Bagus, Paul S. and Nelin, Connie J. and Ilton, Eugene S. and Sassi, Michel J. and Rosso, Kevin M.},
abstractNote = {We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L2,3 edge of FeCl4. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L2,3 edge and comparison of theoretical predictions for the Fe3+ cation and FeCl4-. The electronic structure is obtained from theoretical wavefunctions for the ground and excited states.},
doi = {10.1063/1.5006223},
journal = {Journal of Chemical Physics},
number = 22,
volume = 147,
place = {United States},
year = {Thu Dec 14 00:00:00 EST 2017},
month = {Thu Dec 14 00:00:00 EST 2017}
}