Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 16, 7614-7623 p.Article in journal (Refereed) Published
This work presents derivation, implementation, and the first applications of the restricted-unrestricted approach based on restricted Kohn-Sham formalism for evaluation of hyperfine coupling constants. By using the spin-restricted Kohn-Sham method the well-known spin contamination problem existing in the unrestricted Kohn-Sham formalism is avoided and a proper description of spin polarization is achieved via the restricted-unrestricted approach without introducing spin contamination into the evaluation of the hyperfine coupling constants. The performance of the proposed formalism is evaluated for a set of organic radicals and transition metal compounds. The results of this investigation indicate promising accuracy of the restricted-unrestricted approach for calculation of the isotropic hyperfine coupling constants in organic radicals as well as transition metal compounds.
Place, publisher, year, edition, pages
2004. Vol. 121, no 16, 7614-7623 p.
TRANSITION-METAL-COMPLEXES, RADICALS, EPR
IdentifiersURN: urn:nbn:se:kth:diva-13639DOI: 10.1063/1.1799013ISI: 000224456500011ScopusID: 2-s2.0-8344231616OAI: oai:DiVA.org:kth-13639DiVA: diva2:326861
QC 201006242010-06-242010-06-222010-09-23Bibliographically approved