2010/08/25 by Hannes Raebiger · 1 citation
Chemistry · Engineering · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Molecular Junctions and Nanostructures #Advanced Chemical Physics Studies
paper · doi:10.1103/physrevb.82.073104
openalex publication_date 2010/08/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/09
Defect complexes exhibit intricate electronic spectra, which can neither be described as a superposition of the constituent defect spectra, nor via conventional perturbative treatment applied thereupon. Instead, one must evaluate changes in the all-electron wave function in order to predict defect complex spectra. To this end, I present a theory that predicts the defect complex electronic structure from the spectra of its constituents via atomic shielding constants, derived from a local charge conservation rule. This theory should be considered an alternative to perturbation theories and can be used to describe the wave-function mechanics of any chemical system.