Wyniki wyszukiwania - BazTech

Ograniczanie wyników

2 2002

Znaleziono wyników: 2

Liczba wyników na stronie

Wyniki wyszukiwania

Wyszukiwano:
w słowach kluczowych: liquid water

Sortuj według:

Ogranicz wyniki do:

Interpretation of Vibrational Spectra of Liquid Water

Chumaevskii N., Rodnikova M. N.

Polish Journal of Chemistry

2002

Vol. 76 / nr 9

1363-1370

Based on Raman spectral studies of H2O, D2O, HOD and aqueous solutions of various salts we suggest a new interpretation of vibrational spectra of liquid water. The striking result is obtained that a quite definite set of weak H-bonds corresponds to a quite definite set of the rotational reorientations of the water molecules. The contribution of each orientation depends on the temperature and on the nature of the solved salts.

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.