Results 241 to 250 of about 231,425 (302)

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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Analysis of the Raman spectrum of SF6

Journal of Molecular Spectroscopy, 1979
Abstract The Raman active fundamentals ν1(A1g), ν2(Eg), ν5(F2g), and the overtone 2ν6 of SF6 have been investigated with a higher resolution and the band origins were estimated to be: ν1 = 774.53 cm−1, ν2 = 643.35 cm−1, ν5 = 523.5 cm−1, and 2ν6 = 693.8 cm−1. Raman and infrared data have been combined for estimation of several anharmonicity constants.
A Aboumajd, H Berger, R Saint-Loup
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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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CWT-PLSR for quantitative analysis of Raman spectrum

2012 IEEE International Conference on Bioinformatics and Biomedicine, 2012
Quantitative analysis of Raman spectra using Surface Enhanced Raman scattering (SERS) nanoparticles has shown the potential and promising trend of development in vivo molecular imaging. Partial Least Square Regression (PLSR) methods are the state-of-the-art methods.
Shuo Li, James O. Nyagilo, Digant P. Dave, Jean Gao   +3 more
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Raman spectrum and normal mode analysis of α-TiCl3

Vibrational Spectroscopy, 1998
Abstract We have obtained the Raman spectrum of crystalline α-TiCl 3 using a highly sensitive Raman spectrometer and applying great care in the sample preparation. The result was different from the one obtained by previous workers [I. Kanesaka, M. Yonezawa, K. Kawai, T. Miyatake, M. Kakugo, Spectrochim. Acta. 42A (1986) 1415].
H Miyaoka, K Hasebe, M Sawada, H Sano, H Mori, G Mizutani, S Ushioda, N Otsuka, M Terano   +8 more
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New perspectives for heavily boron-doped diamond Raman spectrum analysis

Carbon, 2020
Abstract Although Raman spectroscopy is a good tool for effective assessment of atomic boron concentration in diamond, determination of further physical properties using this non-destructive approach requires advancement in Raman analysis. In this work, we present an extended study of the Raman spectrum of boron-doped diamond, over a broad boron ...
V. Mortet, I. Gregora, A. Taylor, N. Lambert, P. Ashcheulov, Z. Gedeonova, P. Hubik   +6 more
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Normal mode and experimental analysis of TNT Raman spectrum

Journal of Molecular Structure, 2017
Abstract In this study, a Raman spectrum of TNT was characterized through experiments and simulated using 22 hybrid density functional theory (DFT) methods. Among the different hybrid DFT methods, it was found that the most accurate simulation results of the Raman shift frequency were calculated by the O3LYP method.
Yuemin Liu, Richard Perkins, Yucheng Liu, Nianfeng Tzeng   +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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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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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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