Factor group analysis and hyperpolarizability studies of nonlinear optical l-asparaginium picrate (LASP) crystals

The factor group analysis and the hyperpolarizability study were carried out for the l-asparaginium picrate (LASP) single crystals to explore the possible vibrational modes and the microscopic nonlinearity by the density functional triply parameter hybrid model DFT/B3LYP using GAUSSIAN 98W, respectively. The HF/6-31G (d,p) basis set has been employed. The calculated first order hyperpolarizability of LASP is 4.815 × 10−29 esu. The Fourier transform infrared (FTIR) spectroscopic studies were performed for identifying different functional groups present in the compound.