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2 Bulletin of the Polish Academy of Sciences. Chemistry

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Chemical bond analysis on second order nonlinear optical properties of Na2SeO4źH2O

Xue D., Betzler K., Hesse H., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2002

Vol. 50, No. 3

289-297

Second order nonlinear optical properties of Na(2)SeO(4)-H(2)SeO(3)-H(2)O crystals with hydrogen bonds have been quantitatively studied from the chemical bond viewpoint. Contributions of all constituent chemical bonds to the total linear and nonlinear optical properties of this crystal at Lambda = 0.8716 um have been determined. The chemical bond method quantitatively expresses those contributions. The current calculation shows that hydrogen bonds play a very important role in contributing to the total linear-and nonlinear optical properties of Na(2)SeO(4)-H(2)SeO(3)-H(2)O. Our results show that the coordination environments of the hydrogen bonds strongly affect their contributions to the optical response of the host crystal. Therefore, a successful selection of the excellent coordination environment of hydrogen bonds would help us to find good materials suitable for efficient second harmonic generation.

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

Xue D., Betzler K., Hesse H., Ratajczak H.

Bulletin of the Polish Academy of Sciences. Chemistry

2001

Vol. 49, No. 4

289-298

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.