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

• Autorzy: Sadlej J. , Buch V.
• Konferencja: Advances in Hydrogen Bond Research : A Collection of Papers Presented at the First Japanese-Polish Seminar / sympozjum (06-08.06.2002; Tsukuba, Japan]
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab initio calculation; water clusters; stretch; bend modes; liquid water

PL

ab initio calculation; klaster; woda; rozciąganie; zgięcie

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 2002
• Tom: Vol. 50, No. 4
• Strony: 403--422
• Opis fizyczny: Bibliogr. 79 poz.

Twórcy

autor

Sadlej J.

autor

Buch V.

• Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, and Drug Institute, 00-725 Warsaw, Poland (Wydział Chemii, Uniwersytet Warszawski i Instytut Leków, Warszawa)