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段沛 《原子与分子物理学报》1996,13(3):331-342
在价力场模型和已公布的α方石英喇曼光谱和红外光谱不完全的观测数据基础上,计算了α方石英振动光谱横模的全部基频和简正模式。基频的计算值和观测值符合较好。预言了至今尚未观测到的对称类A2、B1各两个基频和B2的5个基频的位置。给出了α方石英的一组10个力常数 相似文献
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几种全氟烷基碘化物分子振动光谱的理论研究 总被引:3,自引:0,他引:3
采用分子轨道从头算方法,分别在HF、MP2和B3LYP水平下对三种全氟烷基碘化物分子CF3I、C2F5I和n-C3F7I的振动红外光谱和喇曼光谱进行理论计算,给出了各频率所对应的振动模式对称性、红外谱线相对强度及喇曼活性。结合计算值和实验值对三种全氟烷基碘化物分子的振动光谱进行了讨论,结果表明理论计算值与实验观测值吻合得很好。 相似文献
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本文报道用直流平面磁控溅射法在Si片上生长c轴高度择优取向AIN薄膜的光学特性.俄歇谱分析表明薄膜是高纯的.从红外吸收光谱上分析获得晶格振动纵、横模的频率分别为2.5×10~(13)HZ和1.8×10~(13)Hz.从喇曼光谱上分析获得AIN薄膜的光学声子频率为297、512、607、656、832cm~(-1).与几种已知的纤锌矿结构二元化合物的声子频率模式类比获得AIN的光学声子模式.进一步分析表明AIN是一种静电力大于原子间各向异性力的晶体,且声子的最高频率与r~(-3/2)N~(-1/2)成正比. 相似文献
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血糖检测一般采用酶化和生化方法,但这些方法都是有损破坏性的检测方法.本文利用喇曼光谱技术来检测血糖浓度,并且建一种新的数据分析方法来分析血糖的含量,以探索一种无损、快速的血糖检测方法.以小白鼠为实验模型,麻醉的小白鼠在注射葡萄糖后半个小时开始抽取小鼠尾巴处的血液进行喇曼光谱的获取,此后每间隔15 min对小鼠尾巴进行抽血并获取血液的喇曼光谱,在每次测量小鼠血液喇曼光谱的同时用血糖仪来监测血糖浓度的变化情况以用来做参比.1 125 cm-1是葡萄糖的喇曼特征峰,血液中的葡萄糖称为血糖,因此我们把血液光谱中的1 125 cm-1作为血糖峰,1 549 cm-1为血红蛋白的喇曼特征峰,人体中的血红蛋白是稳定的,所以本文以血红蛋白的峰1 549 cm-1作为内标来研究血液喇曼光谱中血糖峰的强度.结果表明1 125 cm-1/1 549 cm-1的变化可以很好地与血糖变化相对应,并且具有良好的线性关系.利用喇曼光谱技术可以无损地对血糖进行半定量分析. 相似文献
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设计了一种高效光纤喇曼探针,与常规采样方法相比,简化了操作,改善了测量的信噪比,同时,光纤采样实现了远距离测量,使恶劣环境下的现场检测成为可能。 相似文献
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The infrared and Raman spectra of barium oxalate hemihydrate, BaC2O4 · 0.5H2O, were recorded and discussed on the basis of their structural peculiarities and in comparison with the spectra of the previously investigated calcium and strontium oxalates. 相似文献
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Nancy Mancilla Maria C. D'Antonio Ana C. Gonzlez‐Bar Enrique J. Baran 《Journal of Raman spectroscopy : JRS》2009,40(12):2050-2052
The infrared and Raman spectra of anhydrous lead oxalate (PbC2O4) were recorded and discussed on the basis of its structural peculiarities. Some comparisons with other previously investigated metallic oxalates were made. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
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Their and Raman spectra of molybdenum trioxide—monohydrate are studied assuming an effective tetrahedral Mo-O coordination and
isolated water molecules, although the crystallographic coordination is six-fold with two long Mo-O distances. Based onCt symmetry, the group theoretical analysis has been carried out and a vibrational assignment is proposed. The nature of hydrogen
bonding and the librational modes of water molecules are discussed. The factor group splitting forv3, the asymmetric stretching mode of MoO4
= ion, is large indicating strong interchain coupling. 相似文献
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The infrared and laser Raman spectra of 2, 3 dichloro aniline and 2, 6 dichloro aniline have been recorded. The vibrational
spectra have been analysed assumingC
s andC
2v
point groups for 2, 3 dichloro aniline and 2, 6 dichloro aniline respectively. Assignments for fundamental vibrations, combination
and overtone frequencies and internal modes of vibration of amino group have been proposed. 相似文献
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Thiago O. Mendes Georgia M. A. Junqueira Brenda L. S. Porto Charles D. Brito Fernando Sato Marcone A. L. de Oliveira Virgilio Anjos Maria J. V. Bell 《Journal of Raman spectroscopy : JRS》2016,47(6):692-698
This paper presents a systematic analysis of the infrared absorption spectra and Raman scattering of the triacylglycerol molecule predominant in raw bovine milk. Gas chromatography measurements were also performed and revealed the palmitic, stearic, and oleic acids as the most predominant fatty acids in the composition of milk. Based on the gas chromatography results, infrared, and Raman spectra of the triacylglycerol with this combination of fatty acids were simulated. The theoretical spectra were compared with the experimental ones of milk fat and fluid raw milk. Assignment of bands of milk fat was proposed, which can be used for a quality monitoring of the product. We also performed a multivariate model of partial least squares from samples of fluid milk with different concentrations of fat. As a result, the most important variables in the projection were selected as vibrational markers for quality monitoring and quantifying of this important constituent of milk. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
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Claudia C. Wagner Selene Calvo María H. Torre Enrique J. Baran 《Journal of Raman spectroscopy : JRS》2007,38(4):373-376
The infrared and Raman spectra of 5‐chloro‐7‐iodo‐8‐hydroxyquinoline (clioquinol, CQ) and that of its Cu(II) complex of stoichiometry [Cu(CQ)2] were recorded and briefly discussed. Some comparisons were made with related complexes. The interest of the investigated systems in relation to Alzheimer's disease is briefly commented. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
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Polaprezinc, the Zn(II) complex of the dipeptide carnosine (β‐alanyl histidine) presents an interesting biological and pharmacological activity, specially as an anti‐ulcer agent. The infrared and Raman spectra of this compound were recorded and briefly discussed. Some comparisons were made with related complexes and with free carnosine. The results confirm the coordination environment of the Zn(II) cation, constituted by the terminal amino N‐atom, the deprotonated amide N‐atom and one carboxylate oxygen of one dipeptide molecule and the N‐atom of the imidazole moiety of a second carnosine molecule. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
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本文比较了可溶性与不可溶性聚苯胺的红外吸收光谱与 Raman 光谱,表明两种聚苯胺在结构上有明显差别。可溶性聚苯胺的主要红外特征峰频率向高频方向移动,吸收带变窄,肩峰清晰可辨。对应于醌基团振动的1595cm~(-1)谱线相对于苯基团振动的1499cm~(-1)谱线强度减弱,1300cm~(-1)谱峰消失。表明可溶性聚苯胺中醌结构单元的数量少,而且含有偶氮基团 N=N 伸缩振动的特征吸收峰1450cm~(-1)。比较两者的 Raman 光谱也给出了相同的结果。可溶性聚苯胺中相对于氧化单元中醌结构的特征峰1566cm~(-1)谱线比相对于还原单元中苯结构的特征峰1620cm~(-1)谱线强度弱得多,也表明可溶性聚苯胺比不可溶性聚苯胺含有较少的醌结构。根据聚苯胺导电机制的质子化模型,由红外与Raman 光谱中相应谱的相对强度的差别可以估计,可溶性聚苯胺具有氧化型与还原型交替结构,质子化程度较低,仅约15%,因此电导率显著下降。 相似文献
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G. Lucazeau 《Solid State Communications》1976,18(7):917-922
The Raman and infrared active long wavelength phonons of a GaS single crystal were studied at different temperatures in the 10–600 cm?1 range. Properly polarized Raman spectra could be obtained with the 4880 Å exciting line and the previous assignment of the E1g modes controversed recently could be confirmed. Infrared spectra were recorded in the 30–600 cm?1 region. The vibrational frequencies of the crystal were also calculated using a method developed by Wieting and six new frequencies corresponding to infrared and Raman inactive modes have been proposed.We have observed that the degree of leakage of scattered intensity in unallowed polarizations increases when the wavelength of the exciting line moves off the exciton absorption front. The phonon at 74 cm?1 was particularly sensitive and the question of the antiresonant behaviour of this compound is raised. 相似文献