Investigation of Hyperfine Structure of Various Materials Using All- Electron Full-Potential Program; Final rept. 16 Apr 2007-15 May 2008

摘要

A specific example of first-principles hyperfine parameters is presented. Within density functional theory, the magnetic hyperfine properties are studied for a model molecule representing the heme moiety of nitrosylmyoglobin using so called all-electron mixed basis method. The isotropic hyperfine parameters are calculated for the N atoms of nitric oxide agent and proximal histidine group by considering various values for Fe-N(NO) bond distance and Fe-N-O angle. The values are compared with the available experimental data from EPR and ENDOR techniques in order to predict the most stable structure of nitrosylmyoglobin at low temperatures.