| Abstract
| - Equilibrium methods were used to measureΔas a function of temperature for the sequential clusteringofup to six H2 ligands to theMn+(3d54s7S)and Zn+(3d104s12S) core ions. The resulting binding energiesareby far the lowest in the first-row transition metal series, rangingfrom 3.75 kcal/mol for Zn+(H2) and 1.9forMn+(H2) down to 1−1.5 kcal/mol for thehighly ligated clusters. Density functional theorycalculationsusing the B3-LYP parametrization were performed to provide informationon structures, vibrational frequencies,and orbital populations, which, together with the experimental data,give insight into the types of bondingthat are present. It was found that the repulsion between thesingly occupied 4s orbital and the H2 σorbitalaccounts for the low binding energies and that the 4p orbitals play akey role in reducing this repulsion.
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