Abstract
The MP2/6-31G *// HF/6-31G *, B3LYP/6-31G * level studies on NH 4 +(H 2O) 20 suggest that the cluster with a NH 4 + ion in the dodecahedral cavity (isomer 1) has almost the same energy as the cluster with a NH 4 + ion on the cage surface and a neutral water molecule in the cavity (isomer 2). The NH 3(H 2O) 20H + cluster (isomer 3) with a neutral NH 3 molecule in the cavity and a hydronium ion on the surface is significantly less stable. These results are sharply different from those of (H 2O) 21H + isomers in which hydronium ion is always on the cage surface [Chem. Phys. Lett. 319 (2000) 440] and a neutral water molecule in the cavity.
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