Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1238156 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2008 | 5 Pages |
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 × 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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Authors
P. Srinivasan, T. Kanagasekaran, R. Gopalakrishnan,