Abstract
New programs have been developed which enable us to calculate the two-electron terms of the no-pair Hamiltonian. We present all-electron calculations for the Br atom with non-relativistic and relativistic Hamiltonians. The MRD-CI method is used to determine excitation energies from the 2P u ground state to the first excited states 4P g and 2P g. The zero-field splitting of the ground state is investigated by means of first-order perturbation theory. Non-relativistic and relativistic spin—orbit Hamiltonians are applied in the perturbation calculations, whereby the spin-free CI wavefunctions have been used as zero-order solutions of the unperturbed system. By comparing the different results for the spin—orbit matrix elements, we are able to separate effects arising from the relativistic wavefunction and effects caused by the relativistic spin—orbit Hamiltonian.
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