Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models

Citation
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
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
16
Year of publication
2001
Pages
7356 - 7363
Database
ISI
SICI code
0021-9606(20011022)115:16<7356:DPTOMP>2.0.ZU;2-6
Abstract
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.