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.
| Original language | English |
|---|---|
| Pages (from-to) | 592-596 |
| Number of pages | 5 |
| Journal | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Volume | 71 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2008 Nov 15 |
Keywords
- Hyperpolarizability
- Nonlinear optics
- Organic compounds
ASJC Scopus subject areas
- Analytical Chemistry
- Atomic and Molecular Physics, and Optics
- Instrumentation
- Spectroscopy
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Srinivasan, P., Kanagasekaran, T., & Gopalakrishnan, R. (2008). Factor group analysis and hyperpolarizability studies of nonlinear optical l-asparaginium picrate (LASP) crystals. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 71(2), 592-596. https://doi.org/10.1016/j.saa.2007.12.044