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1 Bulletin of the Polish Academy of Sciences. Chemistry

1 2002

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Water cage clusters (H2O)n, from n=6 to 12: do they model liquid water?

Sadlej J., Buch V.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 4

403-422

The optimal structures, the interaction energies, the OH stretch and HOH bending frequencies of water cage clusters (H(2)O)n, n = 6-12 have been investigated by ab initio method (MP2/DZ level). The clusters correspond to the relatively regular cage structures characterized by distinct groups of O...O bond lengths and HOH angles. As a result, the OH stretch spectrum contains well separated DAA and DDA bands red-shifted by hundreds of cm(-1) with respect to water monomer and a third band for the dangling OH at the "crystal like" clusters. The "amorphous like" clusters yield numerous hydrogen bonded bands in a broad spectral range. The new spectral feature in the gap between DDA and DAA bands at the OH stretch region is the presence of the new lines due to four-coordinated DDA A water molecules for (H(2)O)(12) cluster. In contrast to the OH stretch, the vibrational bending frequencies are blue-shifted by 40-170 cm (-1) with respect to H(2)O(g). Features due to different structural elements were identified.