TY - JOUR
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
SP - 223
LP - 244
M3 - 10.1098/rspa.1977.0065
VL - 354
IS - 1677
AU -
AU -
Y1 - 1977/05/30
UR - http://rspa.royalsocietypublishing.org/content/354/1677/223.abstract
N2 - 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.
ER -