Abstract
We report equilibrium geometries, harmonic frequencies, and thermochemical data for the metal cluster–ammonia complexes Ag n (NH 3) and Cu n (NH 3) ( n=1,2,3,4), Ag 4(NH 3) 2, and Cu 4(NH 3) 2 calculated by a density functional method. The calculated shifts in ammonia umbrella mode frequency correlate with the observed shifts and the calculated enthalpies of complexation. The preferred site for NH 3 adsorption and the calculated bond enthalpies can be rationalized by considering atomic charges obtained from a natural population analysis and polarization of the metal electron density.
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