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Title: Left-right correlation in coupled F-center defects

Abstract

This work explores how left-right correlation, a textbook problem in electronic structure theory, manifests in a textbook example of electrons trapped in crystal defects. I show that adjacent F-center defects in lithium fluoride display symptoms of “strong” left-right correlation, symptoms similar to those seen in stretched H{sub 2}. Simulations of UV/visible absorption spectra qualitatively fail to reproduce experiment unless left-right correlation is taken into account. This is of interest to both the electronic structure theory and crystal-defect communities. Theorists have a new well-behaved system to test their methods. Crystal-defect groups are cautioned that the approximations that successfully model single F-centers may fail for adjacent F-centers.

Authors:
 [1]
  1. Department of Chemistry & Biochemistry, Texas Christian University, 2800 S. University Dr., Fort Worth, Texas 76129 (United States)
Publication Date:
OSTI Identifier:
22679034
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 145; Journal Issue: 5; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; CORRELATIONS; ELECTRONIC STRUCTURE; F CENTERS; LITHIUM FLUORIDES

Citation Formats

Janesko, Benjamin G., E-mail: b.janesko@tcu.edu. Left-right correlation in coupled F-center defects. United States: N. p., 2016. Web. doi:10.1063/1.4959603.
Janesko, Benjamin G., E-mail: b.janesko@tcu.edu. Left-right correlation in coupled F-center defects. United States. doi:10.1063/1.4959603.
Janesko, Benjamin G., E-mail: b.janesko@tcu.edu. Sun . "Left-right correlation in coupled F-center defects". United States. doi:10.1063/1.4959603.
@article{osti_22679034,
title = {Left-right correlation in coupled F-center defects},
author = {Janesko, Benjamin G., E-mail: b.janesko@tcu.edu},
abstractNote = {This work explores how left-right correlation, a textbook problem in electronic structure theory, manifests in a textbook example of electrons trapped in crystal defects. I show that adjacent F-center defects in lithium fluoride display symptoms of “strong” left-right correlation, symptoms similar to those seen in stretched H{sub 2}. Simulations of UV/visible absorption spectra qualitatively fail to reproduce experiment unless left-right correlation is taken into account. This is of interest to both the electronic structure theory and crystal-defect communities. Theorists have a new well-behaved system to test their methods. Crystal-defect groups are cautioned that the approximations that successfully model single F-centers may fail for adjacent F-centers.},
doi = {10.1063/1.4959603},
journal = {Journal of Chemical Physics},
number = 5,
volume = 145,
place = {United States},
year = {Sun Aug 07 00:00:00 EDT 2016},
month = {Sun Aug 07 00:00:00 EDT 2016}
}