화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.16, 7356-7363, 2001
Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models
Starting from the Levy-Leblond equation, which is the four-component nonrelativistic limit of the Dirac equation, a direct perturbation theory of magnetic properties and relativistic corrections is developed and implemented for point-charge and finite nuclei. The perturbed small components are regularized by projecting them onto an auxiliary small-component basis of Gaussian functions. The relevant operators and matrix elements are derived for the point-nuclear and Gaussian nuclear models. It is demonstrated how the usual paramagnetic spin-orbit, Fermi-contact, and spin-dipole integrals of Ramsey's theory can be evaluated in the same manner as field and field-gradient integrals-that is, as derivatives of potential-energy integrals. A few illustrative calculations are performed.