Crystal Structure, Vibrational Spectra and Theoretical Studies on Glycine Lithium Sulphate

2nd International Conference on Materials Science and Technology

Shiny Febena, A.^2 ; Chitra, A.^1,2 ; Subaranjani, R.^2 ; Madhavan, J.^2

Department of Physics, S.I.V.E.T College, Gowrivakkam, Chennai, Tamilnadu

73, India^1

Department of Physics, Loyola College, Chennai, Tamilnadu

34, India^2

关键词: Geometrical structure;    Glycine lithium sulphate;    Harmonic vibrational frequencies;    Hyper-polarizability;    Polarizabilities;    Second-order nonlinear optical;    Spectral measurement;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/360/1/012045/pdf
DOI  :  10.1088/1757-899X/360/1/012045

来源: IOP

【 摘 要 】

In this work we present structural and FT-IR studies on the nonlinear semi organic molecular crystal Glycine Lithium Sulphate (GLS). Vibrational spectral measurements were made for GLS. Optimized geometrical structure and harmonic vibrational frequencies were computed by DFT (B3LYP) method using 6-31++G (d, p) basis set. Complete assignments of the observed spectra were proposed. To investigate microscopic second order nonlinear optical behavior of the examined complex the electric dipole, the polarizability and the first order Hyper polarizability were computed.