Spin Currents Induced in Open-Shell Molecules by Static and Uniform Magnetic and Electric Fields in the Presence of a...

The derivation of the total induced current density vector field, in the presence of static and uniform magnetic and electric fields, is illustrated in a more clear and formally correct language together with a discussion on the charge-current conservation law not presented before for the spin-orbit coupling contribution. The theory here exposed turns out to be in fully agreement with the theory of Special Relativity and it is applicable to open-shell molecules in the presence of a nonvanishing spin orbit coupling. The discussion here exposed turns out to be accurately valid for a strictly central field due to the chosen approximation of the spin-orbit coupling Hamiltonian, but it is appropriate to deal correctly with molecular systems. The ab initio calculation of spin current densities has been implemented at both unrestricted Hartree-Fock and unrestricted DFT levels of theory. Some maps of spin currents on molecules of interest, i.e., the CH₃ radical and the superoctazethrene molecule are also illustrated.