RT Journal Article
SR Electronic
T1 The evaluation of the hyperfine interaction tensor components in molecular systems
JF Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences
JO Proc R Soc Lond A Math Phys Sci
FD The Royal Society
SP 223
OP 244
DO 10.1098/rspa.1977.0065
VO 354
IS 1677
A1
A1
YR 1977
UL http://rspa.royalsocietypublishing.org/content/354/1677/223.abstract
AB 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.