Hydrogen Bond and 19F NMR Chemical Shift Akisotropy in Apatite

Abstract

The fluoroapatite minerals, Ca₅-F(PO₄)₃ usually contain some hydroxyis, instead of fluorine. From infrared spectra it was concluded, that there are weak hydrogen bonds OH … F along apatite hexagonal axis¹. In order to receive more detailed information about the character of F^?and OH^?bonds with the nearest atoms in apatites we studied the nuclear magnetic resonance (NMR) spectra of protons and fluorines in natural apatite single crystal, in which approximately 15% of fluorines is substituted by hydroxyis.     

取代苯乙酮羰基17O-NMR化学位移的研究

提出计算取代苯乙酮羰基¹⁷O-NMR化学位移的公式：δ_cal=550.0+Δo+Δm+Δp,通过线性回归法确定了12种取代基参数.以44种取代苯乙酮为样本点作回归检验表明该公式的置信度为99.5%,计算值与实验值的偏差Δδ在5.0（相对误差约0.5%）以内的羰基¹⁷O-NMR化学位移的计算值在90%左右.     

中国散裂中子源RFQ的热分析

射频四级场(RFQ)加速器的水冷具有以下两种功用: 首先它可以把射频场发热带走, 维持RFQ腔的热稳定性及限制RFQ强体形变幅度; 其次, 当RFQ失谐时, 它还可以用来进行RFQ的调谐, 而同时又基本不影响RFQ的射频场分布. 由于RFQ粒子的传输效率对射频场的分布极其敏感, 在RFQ的运行中不再采用传统的用调谐器对RFQ进行调谐的方法. 本文通过热分析, 确定了RFQ加速器的水冷管道的数量和布局及最佳工作水温; 确定了RFQ失谐时, 如何利用水温变化来对RFQ进行调谐的方法.     

Magneto-optical single dot spectroscopy of GaSb/GaAs type II quantum dots

We have investigated magneto-optical properties of GaSb/GaAs self-assemble type II quantum dots by single dot spectroscopy in magnetic field. We have observed clear Zeeman splitting and diamagnetic shift of GaSb/GaAs quantum dots. The diamagnetic coefficient ranges from 5 to 30 μeV/T². The large coefficient and their large distribution are attributed to the size inhomogeneity and electron localization outside the dot. The g-factor of GaSb/GaAs quantum dots is slightly larger than that of similar type I InGaAs/GaAs quantum dots. In addition, we find almost linear relationship between the diamagnetic coefficient and the g-factor. The linear increase of g-factor with diamagnetic coefficient is due to an increase of spin-orbit interaction with dot size.     

Spectral distributions of harmonic generation from electron oscillation driven by intense femtosecond laser pulses

The characteristics of harmonic radiation due to electron oscillation driven by an intense femtosecond laser pulse are analyzed considering a single electron model. An interesting modulated structure of the spectrum is observed and analyzed for different polarization. Higher order harmonic radiations are possible for a sufficiently intense driving laser pulse. We have shown that for a realistic pulsed photon beam, the spectrum of the radiation is red shifted as well as broadened because of changes in the longitudinal velocity of the electrons during the laser pulse. These effects are more pronounced at higher laser intensities giving rise to higher order harmonics that eventually leads to a continuous spectrum. Numerical simulations have further shown that by increasing the laser pulse width broadening of the high harmonic radiations can be limited.     

Microscopic Theoretical Calculations of R—Line Thermal Shifts and Broadenings of MgO：Cr^3＋

By taking into account all the irreducible representations and their components in the electron-phonon interaction (EPI) as well as all the levels and the admixtures of basic wavefunctions within d^3 electronic configuration,the values of all the parameters in the expressions of thermal shift (TS) and thermal broadening (TB) due to EPI for the ground level,R level and R line of MgO:Cr^3 have microscopically been evaluated;and then,TS and TB of R line and various contributions to them have uniformly been calculated.The results are in very good agreement with the experimental data.It is found that all the three terms of TS due to EPI are red shifts;the Raman term is the largest one,and the optical-branch term and neighbor-level term are important for TS;the contribution to TS from thermal expansion is blue shift,which is also important.The R-line TS of MgO:Cr^3 comes from the first-order term of EPI.The elastic Raman scattering of acoustic phonons plays a dominant role in R-line TB of MgO:Cr^3 .For both TS and TB,it is very important to take into account all the admixtures of basic wavefunctions within d^3 electronic configuration.     

Chirality Driven by Magnetic Dipole Response for Demultiplexing of Surface Waves

Surface electromagnetic waves are characterized by the intrinsic spin‐orbit interaction which results in the fascinating spin‐momentum locking. Therefore, directional coupling of light to surface waves can be achieved through chiral nanoantennas. Here, we show that dielectric nanoantenna provides chiral response with strong spectral dependence due to the interference of electric and magnetic dipole momenta when placed in the vicinity of the metal‐air interface. Remarkably, chiral behaviour in the proposed scheme does not require elliptical polarization of the pump beam or the geometric chirality of the nanoantenna. We show that the proposed ultracompact and simple dielectric nanoantenna allows for both directional launching of surface plasmon polaritons on a thin gold film and their demultiplexing with a high spectral resolution.     

烷基极化效应与羰基13C化学位移

对羰基化合物中羰基碳的¹³C NMR化学位移与烷基（R）极化效应的内在关系 进行了研究. 结果表明：分子中R的极化效应增加使羰基碳的¹³C化学位移值升 高,其关系可表示为δ=a+b·ΣPEI(R),其中a、b为系数,PEI（R）为R极化效应指数.
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无创血液成分检测中基于VIP分析的波长筛选

自变量筛选是定量光谱分析领域的研究热点,简便且高效的自变量筛选方法不但可以降低分析计算量,提高分析精度,同时还可以减轻对仪器光谱分辨能力的依赖,降低分析成本。波长筛选也是光谱法无创血液成分检测研究的重要环节。动态光谱理论为血液无创检测提供了极佳的思路,但长期局限于使用宽带光源和高分辨率的光谱仪器,分析中需要大量波长限制了动态光谱法的进一步发展。为了去除冗余信息,使检测走向低成本化和集成化,提出了基于变量投影重要性(variable importance in projection,VIP)分析的波长筛选方法。通过分析PLS模型中各维自变量对因变量的解释能力,从而剔除重要性较低的变量保留解释能力强的波长。以232例受试者的临床实验数据为基础,以血红蛋白含量为分析对象,经投影重要性分析后将波长数由586降至64,波长筛选后血红蛋白预测模型的测试集平均相对误差(MREP)为1.82%,使用了极少的波长便可得到满意的结果;结合Bootstrap方法对模型进行显著性检验后验证了波长变量的解释能力。首次指出了使用动态光谱法检测血红蛋白的敏感波长带。基于投影重要性分析的波长筛选迈出了动态光谱走向实用的重要一步,为实现低成本在线分析打下了基础,同时也为其他领域的光谱分析提供了重要的参考和新的思路。