%0 Journal Article
%A
%A
%T The evaluation of the hyperfine interaction tensor components in molecular systems
%D 1977
%R 10.1098/rspa.1977.0065
%J Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences
%P 223-244
%V 354
%N 1677
%X In this paper a general method is developed to evaluate the nine hyperfine interaction tensor components, Aαβ, arising from the electron orbital angular momentum and the electron spin dipolar-nuclear spin angular momentum interactions of an electron associated dominantly with one nucleus coupling with a nucleus with a non-zero magnetic moment, where the electronic wavefunction is described by a Slater-type orbital. The method handles long range and short range coupling including the free atom case. From the results the degree of non-coincidence of the principal axes of the g and A tensors and the n.m.r. shifts are evaluated. As an illustration the molecular system examined is a molecule containing a d1 transition metal ion in a strong crystal field.
%U http://rspa.royalsocietypublishing.org/content/royprsa/354/1677/223.full.pdf