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  • Title: Factor group analysis and hyperpolarizability studies of nonlinear optical L-asparaginium picrate (LASP) crystals.
    Author: Srinivasan P, Kanagasekaran T, Gopalakrishnan R.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2008 Nov 15; 71(2):592-6. PubMed ID: 18291713.
    Abstract:
    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 x 10(-29)esu. The Fourier transform infrared (FTIR) spectroscopic studies were performed for identifying different functional groups present in the compound.
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