CALCULATED PARAMAGNETIC PROPERTIES OF MATRIX-ISOLATED AU3 CLUSTER

Non-relativistic (NR-X alpha) and Dirac (DSW-X alpha) spin-restricted calculations on the matrix isolated Au3 cluster are reported. It is sh own that the resolved hyperfine interactions arising from the apical g old atom and the anisotropic effects on the spin distribution and on t he paramagnetic properties could be adequately interpreted by using Di rac operators and Dirac cluster wave functions. The DSW-X alpha calcul ations are in reasonable agreement with empirical and resolved paramag netic resonance data of the Au3 cluster isolated on the C6D6 matrix.