Calculated paramagnetic properties of matrix isolated AU3 cluster

Abstract

Non-relativistic (NR-Xa) and Dirac (DSW-Xa) spin-restricted calculations on the matrix isolated AU3 cluster are reported. It Ís shown that the resolved hyperfine interactions arising from the apical gold atom and the anisotropic effects on the spin distribution and on the paramagnetic properties could be adequately interpreted by using Dirac operators and Dirac cluster wave functions. The DSW-Xa calculations are in reasonable agreement with empirical and resolved paramagnetic resonance data of the AU3 cluster isolated on the C6D6 matrix.