Results 211 to 220 of about 69,047 (265)

Raman spectrum calculation and analysis of glyphosate

2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO), 2012
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 ...
Meihui Jin, Wanying Song, Yang Liu, Moran Guo, Yong Tan, Liwei Liu, Changli Li, Xihe Zhang, Zhenfang Ma, Hong-xing Cai   +9 more
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Raman spectrum calculation and analysis of Xylitol

2012 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO), 2012
Xylitol is an important substitute of sugar, it was widely used in medicine, chemical and food manufacture. In this work, xylitol geometry structure was optimized by density functional theory (DFT) method. Raman spectra was calculated based on Hartree-Fock (HF)/6–31G sets and DFT/6–31G sets, good agreements were obtained between the two theoretical and
Guo Moran, Cai Hongxing, Liu Liwei, Zhang Yue, Shi Jing, Hu Xinyue, Ma Zhenfang, Zhang Xihe   +7 more
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Raman spectrum calculation and analysis of p-xylene

2014 International Conference on Manipulation, Manufacturing and Measurement on the Nanoscale (3M-NANO), 2014
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 ...
Jing Shi, Xinhui Miao, Yu Liu, Yong Tan, Mingshan Zhang, Hongxing Cai   +5 more
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The Raman spectrum and analysis of phonon modes in sodalite

Journal of Physics C: Solid State Physics, 1981
Polarised Raman spectra of chloro- and bromo-sodalite (Na4Al3(SiO4)3Br)2 single crystals have been recorded, and 28 of the predicted 32 Raman-active phonon modes observed. A full group-theoretical analysis of the zone-centre phonons is given. The internal modes are assigned using as a basis the normal mode frequencies of the XO4 complex (X=Si or Al). A
J Ariai, S R P Smith
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Polarization analysis of the Raman spectrum of As2S3 crystals

Solid State Communications, 1979
Abstract We present the first complete series of polarized Raman spectra of orpiment crystals and the corresponding possible symmetry assignments of the phonon peaks within the layer model structure. We observe new peaks and a low frequency mode which could be a rigid layer vibration.
RAZZETTI C., LOTTICI, Pier Paolo
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A New Continuum Regression Method for Quantitative Analysis of Raman Spectrum

2012 11th International Conference on Machine Learning and Applications, 2012
Quantitative analysis of Raman spectrum using Surface Enhanced Raman scattering (SERS) nanoparticles has shown the potential and promising trend of development in vivo molecular imaging. Because of the high dimension of Raman spectra and limited number of samples, latent variable regression methods, e.g.
Shuo Li 0009, Jean Gao, James O. Nyagilo, Digant P. Dave   +3 more
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Defects and stress analysis of the Raman spectrum of diamond films

Diamond and Related Materials, 1992
Abstract Diamond films were deposited on silicon substrates at 750 °C, by the hot-filament technique, from a reactive CH 4 (0.1–2%) H 2 mixtures. Two wide Gaussian lines around 1330 and 1500 cm−1 with coupled variations in the whole preparation range appeared in the global Raman spectra.
E. Gheeraert, A. Deneuville, A.M. Bonnot, L. Abello   +3 more
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FT-Raman spectrum of cotton: a polymeric biomolecular analysis

Spectrochimica Acta Part A: Molecular Spectroscopy, 1994
Abstract FT-Raman spectra of cotton in the form of a natural plant boll and as an open-weave surgical bandage fabric have been obtained and comprehensive vibrational assignments of natural cellulose have been made. Comparisons are made with the vibrational spectra of mono- and disaccharides such as α- d -glucose and maltose and with partial ...
H.G.M. Edwards, D.W. Farwell, A.C. Williams   +2 more
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The Deconvolution Method Used In The Analysis Of a-C Raman Spectrum

High Resolution Spectroscopy, 1993
It is believed that the Raman spectrum of amorphous carbon (a-C) is a kind of broadened version of the phonon density of states (PDOS) of graphite1. To further verify this relation and to extract more information from the Raman spectrum of a-C, we introduce the deconvolution method into the analysis of a-C Raman spectrum.
Qi Wang, D. D. Allred
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Structural analysis of molecules from their Raman spectrum

Journal of Molecular Structure, 1992
Abstract This article is devoted to the study of molecular structure from vibrational spectra. As an example, common methods are applied to solving the complicated problem of rotational isomerism in hydrocarbons. The problem of establishing a relation between the structure of complex molecules and their Raman spectra is discussed.
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