Description:
AbstractThe electronic structure of the paramagnetic centre described in Part I is discussed. This centre turns out to be a Se3− – or Te3− – pseudomolecule with 110‐direction. The g‐values and the hyperfine constants of Se3− – but not of Te3− – can be described by assuming the spin‐orbit‐coupling to be small compared with crystal field splitting and neglecting overlap of the atomic wave functions. The ground state wave functions of Te3− are calculated without restriction to small spin‐orbit‐coupling. This method turns out to be not sufficient in the case in question, because overlap plays an important role.