Skip to Content
Merck
  • Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y = O, S and Se) defects in alkali halides.

Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y = O, S and Se) defects in alkali halides.

Physical chemistry chemical physics : PCCP (2005-01-21)
F Stevens, V Van Speybroeck, E Pauwels, H Vrielinck, F Callens, M Waroquier
ABSTRACT

An extensive level of theory study is performed on diatomic chalcogen defects in alkali halide lattices by density functional theory methods. A variety of exchange correlation functionals and basis sets are used for the calculation of electron paramagnetic resonance (EPR) parameters of XY (X, Y = O, S, Se) molecular ions doped in MZ (M = Na, K, Rb and Z = Cl, Br, I) lattices. Various factors contribute to the EPR values, such as geometrical effects, the choice of basis set and functional form. A sensitivity analysis is made by comparing experimental and theoretical magnetic resonance data. A flow scheme is proposed for obtaining the best agreement between experimental and calculated g-values for chalcogen defects in alkali halides.

MATERIALS
Product Number
Brand
Product Description

Sigma-Aldrich
Rubidium chloride, BioUltra, for molecular biology, ≥99.0% (AT)
Sigma-Aldrich
Rubidium chloride, 99.95% trace metals basis
Sigma-Aldrich
Rubidium chloride, 99.8% trace metals basis
Sigma-Aldrich
Rubidium chloride, ReagentPlus®, ≥99.0% (metals basis)