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

P. Srinivasan, T. Kanagasekaran, R. Gopalakrishnan

Research output: Contribution to journalArticle

11 Citations (Scopus)

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 languageEnglish
Pages (from-to)592-596
Number of pages5
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume71
Issue number2
DOIs
Publication statusPublished - 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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