A theoretical and experimental study of vibrational properties of alkyl xanthates

Hellstrom P; Oberg S; Fredriksson A; Holmgren A

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A theoretical and experimental study of vibrational properties of alkyl xanthates

机译：烷基黄药振动特性的理论和实验研究

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Geometrical structure and vibrational modes of potassium and sodium ethyl/heptyl xanthates were studied, using both theoretical and experimental methods. Both Hartree-Fock and density functional theory were used. The experimental method used was infrared absorption spectroscopy (FTIR). Our work showed that vibrational frequencies calculated with density functional theory, using the local density approximation, are in very good agreement with experiments. The results were not improved by using the more sophisticated and computationally demanding B3LYP functional. (c) 2006 Elsevier B.V. All rights reserved.

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2006年第4期|共9页
作者
Hellstrom P; Oberg S; Fredriksson A; Holmgren A;
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正文语种 eng
中图分类分析化学;
关键词
DFT; IR; xanthate; ab initio; vibrational mode; ETHYL XANTHATE; SULFIDE MINERALS; ADSORPTION; FTIR; SPECTROSCOPY; SURFACES; SPECTRA;

机译：DFT;IR;黄药;从头开始;振动模式;黄原酸乙酯;硫化物;吸附;FTIR;光谱学;表面;光谱;

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A theoretical and experimental study of vibrational properties of alkyl xanthates

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