Spin-orbit effect into isomerization barrier of small gold clusters. O-h <-> d-2h fluxionality of the au-6(2+) cluster investigated by relativistic methods

Abstract

The O-h-[Au-6](2+) cluster exhibits an open-shell 1s(2)1p(2) which trend to a more stable D-2h isomer in 31.5 kcal/mol, as observed in the experimental [Au-6{PC6H4Me-o) pH(2)}(6)] cluster. By taking into account the spin-orbit coupling SOC) in O-h-[Au-6]