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Linear and nonlinear optical properties of 1,3-Diammonium Propylselenate Monohydrate. A DFT study
N. Kanagathara

A semi organic crystalline salt – 1,3–diammonium propylarsenate (1-3-DAPSM) has been taken as the subject of theoretical investigation for its optical and nonlinear optical studies. Gaussian 09 program has been utilized to quantify the quantum chemical theoretical estimations with the aid of B3LYP exchange correlational function with 6-311++G(d,p) basis set. The electronic absorption spectra of the title compound have been recorded in the gas phase as well as in three different solvents, that is, ethanol, methanol, and water. Further frontier molecular orbital analysis has been done to identify the energy gap and charge transfer occurrence between the molecules. Further, the first-order hyperpolarizability (β) of the 1,3-Diammonium Propylselenate Monohydrate molecule was computed to identify the nonlinear microscopic behavior of the studied compound.

Keywords: DFT, UV-Vis, HOMO-LUMO, hyperpolarizability.