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 H2. 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: Department of Chemistry & Biochemistry, Texas Christian University, 2800 S. University Dr., Fort Worth, Texas 76129, USA.
authors: Benjamin G
authors: BG
authors: Janesko