title: Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure.
abstract: The effect of a finite size model for both the nuclear charge and magnetic moment distributions on calculated EPR hyperfine structure have been studied using a relativistic four-component method based on density functional theory. This approach employs a restricted kinetically balanced basis (mDKS-RKB) and includes spin-polarization using noncollinear spin-density exchange-correlation functionals in the unrestricted fashion. Benchmark calculations have been carried out for a number of small molecules containing Zn, Cd, Ag, and Hg. The present results are compared with those obtained at the Douglas-Kroll-Hess second order (DKH-2) method. The dependence of the results on the quality of the orbital and auxiliary basis sets has been studied. It was found that some basis sets contain irregularities that deteriorate the results. Especial care has to be taken also on the construction of the auxiliary basis for fitting the total electron and spin-densities.
authors.affiliation: Department of Nuclear Physics and Biophysics, Faculty of Mathematics, Physics and Informatics, Comenius University, Mlynská dolina, SK-84215 Bratislava, Slovakia.
authors.forename: Elena
authors.initials: E
authors.lastname: Malkin
authors.forename: Michal
authors.initials: M
authors.lastname: Repiský
authors.forename: Stanislav
authors.initials: S
authors.lastname: Komorovský
authors.forename: Pavel
authors.initials: P
authors.lastname: Mach
authors.forename: Olga L
authors.initials: OL
authors.lastname: Malkina
authors.forename: Vladimir G
authors.initials: VG
authors.lastname: Malkin