Elsevier

Chemical Physics Letters

Volume 104, Issues 2–3, 3 February 1984, Pages 184-190
Chemical Physics Letters

A Theoretical study of ammonia polymers and cluster ions

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The structures of (NH3)n (n = 1–5) and NH4+(NH3)n (n = 0–5) are determined by ab initio MO calculation. For the ammonia dimer, the stability of the linear form is comparable to that of the cyclic form at all levels of calculation. For the polymer (n > 3), the cyclic form is favored. The present calculations support the high values of —ΔH for NH4+(NH3)n obtained by ion equilibria measurements, and are in disagreement with photoionization measurements of neutral clusters. The stabilization of NH4+(NH3)4…NH3 is ascribed to anenhancement effect of charge polarization.

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