Density functional calculations for Mgn+ clusters

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Abstract
Calculations using an extended basis set and the Becke 3-parameter exchange functional and Perdew 86 correlation functional are used to predict the geometry and isotropic hyperfine coupling constants for Mgn+ clusters (n⩽6). The Mg3+ results agree with our previous MRSDCI results and disagree with another recent DFT calculation. For n=4 and 5, our results agree with previous work. For n=6, we obtain a trapezoid-based bipyramid that was not considered in any previous papers. Based on these calculations, we are able to rationalize the experimental hyperfine couplings.