Chemical bond analysis on second order nonlinear optical properties of Na2SeO4 center dot H2SeO3 center dot H2O

Abstract

Second order nonlinear optical properties of (Na2SeO4H2SeO3H2O)-H-.-H-. 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 mum 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 Na2SeO(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.