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P-xylene is one of the main harmful ingredients of illegal cooking oil. This paper indicates the spatial structure of p-xylene, and the structure is optimized through density functional theory (DFT) method. Then we calculate its vibration characteristic by using Hartree-Fock (HF) and DFT separately based on 6-31G and show the spectral and infrared intensity maps. Meanwhile, we compare the Raman Spectrum...
Aflatoxin Bl is one of the main harmful ingredients of illegal cooking oil which can lead to liver cancer. This paper indicates the geometry structure of aflatoxin B1, and the structure is optimized through density functional theory (DFT) method. Then we calculate its Raman Spectra and Infrared Spectra separately by using Hartree-Fock (HF) and DFT based on 6–31 G and show the spectral intensity maps...
Glyphosate is an efficient, low toxicity, non-selective post-emergence herbicide. In this work, Glyphosate molecular structure was optimized by Hartree-Fock(HF) approximation method. Glyphosate molecular Raman and infrared spectra was calculated based on HF/6–31G sets and DFT/6–31G sets, then two theoretical Raman spectra were carefully compared with others experimental spectra, good agreements were...
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