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1 Bulletin of the Polish Academy of Sciences. Chemistry

1 2002

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Molecular orbital study of hydrated clusters of LiOH

Miyazaki S., Osamura Y.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 4

463-489

The molecular structures of the hydrated species of LiOH, LiOH(H2O)n for n = 1 ~ 5, were studied in terms of density functional B3LYP molecular orbital method. Since the water molecules act as both acid and base toward LiOH, all stable structures located at energy minima are found to be cyclic geometries. The distance between Li+ and OH(-) increases as the number of water molecules increase. Due to the covalent nature of LiOH, the dissociation of LiOH toward Li and OH(-) requires sufficient number of water molecules. Only non-dissociated structures were obtained in the case of a small number of water molecules (n < 3). Even in the case of LiOH(H(2)O)(5), the non-dissociated structures are calculated to be more stable than the dissociated structures. The number of isomers increases substantially with the increase of the number of water molecules. The ionic structures can be classified into contact ion-pair and solvent separated ion-pair structures. The four water molecules can coordinate to Li+ ion and the OH(-) ion can accept three water molecules in most cases. The stabilization energies of hydration for LiOH are calculated to be much larger than those of strong acids such as HCl and H(2)SO(4). The predicted vibrational spectra of each size of clusters indicate an irregular tendency of the stretching frequency of Li-O depending on the number of water molecules.