3 November 2016 Vibrational spectral investigation of anhydrous glucose in the terahertz range
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Abstract
As a powerful tool for the research of molecular structure, infrared absorption spectrum has been extensively studied in the field of biomedical photonics. The absorption spectrum of anhydrous glucose in terahertz region has been measured by Fourier transform infrared spectrometer (FTIR). The experimental results show that there are many characteristic absorption peaks. The origins of characteristic absorption are generally attributed to intermolecular vibrations and intramolecular torsions. CASTEP quantum chemical calculation software package was utilized to simulate the infrared spectroscopy of glucose crystal structure based on periodic boundary condition and plane wave pseudopotential method. Also, linear response approach and norm conserving pseudopotentials are essential. Besides, the performance of the generalized gradient approximation (GGA) functional has been commendably examined. The theoretical results show that the standard Perdew-Burke-Ernzerhof (PBE) approach along with its line Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm tends to be superior. We analyzed the vibration mode corresponding to each characteristic absorption peak with DFT theory. The agreement between theory and experiment indicates that the crystal simulation calculation based on solid-state density functional theory can identify absorption peaks of substance and vibration attribution accurately in terahertz region.
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Wenai Wang, Ping Sun, Wei Liu, Yijun Xie, "Vibrational spectral investigation of anhydrous glucose in the terahertz range", Proc. SPIE 10030, Infrared, Millimeter-Wave, and Terahertz Technologies IV, 1003026 (3 November 2016); doi: 10.1117/12.2246151; https://doi.org/10.1117/12.2246151
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