Theoretical analysis of chemical bonding behaviors and dielectric properties of different phases of ice

Autor(en): Xue, DF
Betzler, K 
Hesse, H
Ratajczak, H
Stichwörter: Chemistry; Chemistry, Multidisciplinary; COMPLEX-CRYSTALS; D2O; dielectric properties; hydrogen bond; ice; NEUTRON POWDER DIFFRACTION; SUSCEPTIBILITIES; theoretical analysis; VII
Erscheinungsdatum: 2001
Herausgeber: BULLETIN POLISH ACAD SCI
Enthalten in: BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
Band: 49
Ausgabe: 4
Startseite: 289
Seitenende: 298
Zusammenfassung: 
From the chemical bond viewpoint, the chemical bond parameters, linear optical properties and geometrical characteristics of constituent chemical bonds (i.e., O-H and H...O bonds) in the single-crystalline ice phases I, II, III, VI, VII and VIII have been quantitatively studied. At the same time, the chemical bonding situations of constituent H(D) atoms in different phases of ice have been numerically scaled. The calculated results show that the different lengths and directions of the hydrogen bonding O-H(D)...O (including two parts: H(D)-O and H(D)...O bonds) in the different phases of ice cause a large variation in the linear optical properties. Their characteristics found in single-crystalline phases of ice can be used as a guideline for the application of this special kind of functional chemical bond as linkage in materials design.
ISSN: 02397285

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