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Determination and evaluation of empirical optical parameters

经验光学参数的确定和评估

基本信息

批准号：
233158000
负责人：
Professor Dr. Reinhard X. Fischer
金额：
--
依托单位：
Institut für Geologie, Mineralogie und Geophysik
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2013
资助国家：
德国
起止时间：
2012-12-31 至 2018-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/233158000?language=en
关键词：
Determination evaluation empirical optical parameters

项目摘要

This is a continuation of the project on the determination of empirical electronic polarizabilities for cations and anions based on more than 4000 datsets of refractive indices of minerals and inorganic compounds. A subset of refractive indices determined at lambda = 589.3 nm from about 2500 measurements on 1200 minerals, 675 synthetic compounds, 200 F-containing compounds, 65 Cl-containing compounds, 700 hydroxides was used to obtain mean total polarizabilities. Multi regression analyses using least squares procedures yielded 271 polarizability values for 76 cations in various coordinations and 4 anions. We identified some groups of minerals and compounds systematically deviating from the scheme of polarizabilities. Thus, we intend to investigate the following groups: (1) Compounds containing lone electron pair (LEP) ions to derive polarizabilities for Tl+, Sn2+, Pb2+, As3+, Sb3+,Bi3+, S4+, Se4+, Te4+, Cl5+, Br5+, I5+ weighted by the stereochemical influence of the LEP. (2) Zeolites showing deviations mainly due to inaccurately determined chemical compositions and/or refractive indices which will be redetermined here. (3) Minerals and compounds with hydrogen bonds. The bond length OH...O will be introduced as an additional parameter in the least-squares procedures. (4) Mullite and mullite-type compounds. Accurate optical data do not exist for mullite but they are needed to interpret the influence of the oxygen vacancies on the optical properties. - Additionally, the chemical compositions, crystal structures, and optical properties of several single compounds will be redetermined showing large deviations from the polarizability scheme developed in the first period of this project. Thus, the investigations in the continuation period will provide a significant extension of the set of electronic polarizabilities of ions, classes of compounds deviating from the scheme can be included by introducing additional parameters, and the optical properties of some compounds like the important ceramic material mullite will be determined for the first time.

这是基于矿物和无机化合物的4000多组折射率数据确定阳离子和阴离子经验电子极化率项目的继续。使用在λ = 589.3 nm处测定的折射率子集来获得平均总极化率，所述折射率子集来自对1200种矿物、675种合成化合物、200种含F化合物、65种含Cl化合物、700种氢氧化物的约2500次测量。多元回归分析，使用最小二乘法程序得到271极化率值为76个阳离子在各种协调和4个阴离子。我们确定了一些组矿物和化合物系统偏离计划的极化率。因此，我们打算研究以下几组：（1）含有孤电子对（LEP）离子的化合物，以获得由LEP的立体化学影响加权的Tl+，Sn ~（2+），Pb ~（2+），As ~（3+），Sb ~（3+），Bi ~（3+），S ~（4+），Se ~（4+），Te ~（4+），Cl ~（5+），Br ~（5+），I ~（5+）的极化率。(2)Zeolite显示偏差，主要是由于不准确确定的化学成分和/或折射率，将在这里重新确定。(3)矿物质和含氢键的化合物。键长OH…在最小二乘方法中引入了一个附加参数O。(4)莫来石和莫来石型化合物。莫来石不存在准确的光学数据，但需要它们来解释氧空位对光学性质的影响。- 此外，几种单一化合物的化学成分、晶体结构和光学性质将被重新确定，这与本项目第一阶段开发的极化率方案有很大的偏差。因此，在延续期的调查将提供一个显着的扩展的一组离子的电子极化率，类化合物偏离该计划可以包括通过引入额外的参数，和一些化合物的光学性质，如重要的陶瓷材料莫来石将被确定为第一次。