title: Factor group analysis and hyperpolarizability studies of nonlinear optical L-asparaginium picrate (LASP) crystals.
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.
authors.affiliation: Department of Physics, Anna University, Chennai 600025, India.
authors.forename: P
authors.initials: P
authors.lastname: Srinivasan
authors.forename: T
authors.initials: T
authors.lastname: Kanagasekaran
authors.forename: R
authors.initials: R
authors.lastname: Gopalakrishnan
mesh_terms: D001216:Asparagine / Q000737:chemistry*; D003460:Crystallization; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D017711:Nonlinear Dynamics; D010851:Picrates / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D010851:Picrates; D001216:Asparagine; D009584:Nitrogen