Constituent chemical bonds and nonlinear optical coefficients of Na2SeO4·H2SeO3·H2O molecular crystal

Constituent chemical bonds of Na2SeO4·H2SeO3·H2O molecular crystal are studied by the chemical bond method. The valence state of constituent atoms, the chemical bond property of constituent chemical bonds, and the second-order nonlinear optical (NLO) coefficients of Na2SeO4·H2SeO3·H2O crystal are quantitatively calculated. Contributions of all kinds of constituent chemical bonds to the total linear and NLO properties of this crystal at λ=871.6 nm have been determined. The hydrogen bonds play a very important role in contributing to the total optical properties of Na2SeO4·H2SeO3·H2O crystal, however, the coordination environment of hydrogen bonds strongly affects their optical contributions.