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Quantitative Studies on the Structure of Molten Binary Potassium Molybdates by in Situ Raman Spectroscopy and Quantum Chemistry ab Initio Calculations
Analytical Chemistry ( IF 6.7 ) Pub Date : 2018-06-26 00:00:00 , DOI: 10.1021/acs.analchem.8b01470 Min Wang 1 , Patrick Simon 2 , Liming Lu 3 , Alexander A. Sobol 4 , Jian Wang 1 , Songming Wan 5 , Jinglin You 1
Analytical Chemistry ( IF 6.7 ) Pub Date : 2018-06-26 00:00:00 , DOI: 10.1021/acs.analchem.8b01470 Min Wang 1 , Patrick Simon 2 , Liming Lu 3 , Alexander A. Sobol 4 , Jian Wang 1 , Songming Wan 5 , Jinglin You 1
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The quantitative distribution of different species (Qijklm and Hijklmno) in binary potassium molybdate melts has been investigated by in situ high temperature Raman spectroscopy in conjunction with quantum chemistry (QC) ab initio calculations. The symmetric stretching vibrational wavenumbers of molybdenum nonbridging oxygen bonds in high wavenumber range and their respectively corresponding Raman scattering cross sections were determined and analyzed. Deconvolution of the stretching bands of molybdenum nonbridging oxygen bonds of molten Raman spectra by using the Voigt function was carried out. The six-coordinated molybdenum oxygen octahedra [MoO6]6– have been proposed to be present in molten molybdates, apart from the well-known existence of the four-coordinated [MoO4]2– tetrahedra. The quantitative analysis of different species in the molten K2MoO4–MoO3 system and their dependence on the content of MoO3, as well as the relationship with the viscosities of the melts, were also discussed. The quantitative results have been integrated with published data on physical and chemical properties of the melts.
中文翻译：
熔融二元钼酸钾结构的原位拉曼光谱和量子化学从头算的定量研究
不同物种的数量分布（Q我JKLM和ħ我jklmno二进制钼酸钾熔体）已经结合量子化学（QC）从头计算结合原位高温拉曼光谱研究了通过。确定并分析了高波数范围内的钼非桥键氧键的对称拉伸振动波数及其相应的拉曼散射截面。使用Voigt函数对熔融拉曼光谱的钼非桥接氧键拉伸带进行反卷积。六配位钼氧八面体[MoO 6 ] 6–除了众所周知的四配位[MoO 4 ] 2-四面体的存在以外，已经有人提议在熔融钼酸盐中存在这种化合物。还讨论了熔融K 2 MoO 4 -MoO 3体系中不同物质的定量分析及其对MoO 3含量的依赖性以及与熔体粘度的关系。定量结果已与有关熔体的物理和化学性质的公开数据结合在一起。
更新日期：2018-06-26
中文翻译：
熔融二元钼酸钾结构的原位拉曼光谱和量子化学从头算的定量研究
不同物种的数量分布（Q我JKLM和ħ我jklmno二进制钼酸钾熔体）已经结合量子化学（QC）从头计算结合原位高温拉曼光谱研究了通过。确定并分析了高波数范围内的钼非桥键氧键的对称拉伸振动波数及其相应的拉曼散射截面。使用Voigt函数对熔融拉曼光谱的钼非桥接氧键拉伸带进行反卷积。六配位钼氧八面体[MoO 6 ] 6–除了众所周知的四配位[MoO 4 ] 2-四面体的存在以外，已经有人提议在熔融钼酸盐中存在这种化合物。还讨论了熔融K 2 MoO 4 -MoO 3体系中不同物质的定量分析及其对MoO 3含量的依赖性以及与熔体粘度的关系。定量结果已与有关熔体的物理和化学性质的公开数据结合在一起。
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