会议论文详细信息
2nd International Conference on Materials Science and Technology | |
Crystal Structure, Vibrational Spectra and Theoretical Studies on Glycine Lithium Sulphate | |
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 |
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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.
【 预 览 】
Files | Size | Format | View |
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Crystal Structure, Vibrational Spectra and Theoretical Studies on Glycine Lithium Sulphate | 570KB | download |