期刊
JOURNAL OF CHEMICAL PHYSICS
卷 115, 期 16, 页码 7356-7363出版社
AMER INST PHYSICS
DOI: 10.1063/1.1405009
关键词
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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. (C) 2001 American Institute of Physics.
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