An approach to estimate the barrier height for magnetisation reversal in {Dy 2 } SMMs using ab initio calculations

Although ab initio CASSCF calculations yield a good numerical estimate of barrier height for magnetisation reversal for mononuclear Dy(iii) SIMs, obtaining a reliable value for higher nuclearity clusters such as {Dy2} are challenging. By analysing ab initio computed data of thirty-one different {Dy2} SMMs, we propose a model equation that relates the calculated barrier heights to the experimental values and offers a viable way to predict the barrier heights in {Dy2} SMMs.