Ac. Hennum et al., Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models, J CHEM PHYS, 115(16), 2001, pp. 7356-7363
Starting from the Levy-Leblond equation, which is the four-component nonrel
ativistic limit of the Dirac equation, a direct perturbation theory of magn
etic properties and relativistic corrections is developed and implemented f
or point-charge and finite nuclei. The perturbed small components are regul
arized by projecting them onto an auxiliary small-component basis of Gaussi
an functions. The relevant operators and matrix elements are derived for th
e point-nuclear and Gaussian nuclear models. It is demonstrated how the usu
al paramagnetic spin-orbit, Fermi-contact, and spin-dipole integrals of Ram
sey's theory can be evaluated in the same manner as field and field-gradien
t integrals-that is, as derivatives of potential-energy integrals. A few il
lustrative calculations are performed. (C) 2001 American Institute of Physi
cs.