ZnS微粒子的光学截面及红外发射率光谱的计算

应用微粒子Ｍｉｅ散射理论，计算了ＺｎＳ粒子的散射、吸收和消化截面，并计算了相应粒子的红外发射率光谱，讨论了ＺｎＳ粒子在４．０－１０．０μｍ红外波段上的振荡吸收现象。     

激光在溶胶中的二次散射、反射式散射衰减和发散形散射光柱的教学观察

光在溶胶中的二次散射、反射式散射衰减和发散形散射光柱等现象是用单色激光照射卤化银溶胶时观察到的新现象,从这些现象中反映了影响散射光强度的各种因素。由于实验所用器材简单,操作安全,很适合教学演示。将卤化银溶胶对光的散射现象的观察,引入《大学化学》基础课教学,通过归纳总结、正确理解散射强度公式,取得了很好的教学效果。     

表面增强拉曼光谱和红外光谱电化学实验

本文通过硫脲在银电极上吸附和正丙醇在铂电极上氧化的两个具体实例，简要介绍表面增强拉曼散射和红外反射光谱的教学实验内容。     

PVP改性氧化硅溶胶的微结构和流变性

以正硅酸乙酯为前驱体,聚乙烯吡咯烷酮（PVP）为聚合物改性添加剂,在碱性条件下制备氧化硅溶胶,通过小角X射线散射测量了改性溶胶的微结构参数,辅以动态光散射观测溶胶颗粒生长,研究了聚合物量、碱催化剂量和水量对溶胶颗粒度、分形特征以及流变性的影响规律.由于PVP链中强极性的分子内酰胺基团和氧化硅颗粒表面的羟基形成氢键,致使溶胶颗粒被聚合物链包裹,严重阻碍了溶胶颗粒的生长,使凝胶时间延长,流变性发生变化,同时对溶胶颗粒的微结构产生影响.     

异烟酸在银溶胶上的表面增强喇曼散射及影响因素

本文研究了异烟酸吸附在银溶胶表面的表面增强喇曼散射(SERS)光谱以及卤素离子、溶液pH值及溶液浓度对异烟酸SERS光谱的影响。文章提出了离子在银溶胶表面的吸附方式,即主要以—COO~-端吸附于银溶胶表面。最后,对所述实验现象作了定性讨论。     

在强烈各向异性散射大气中用离散坐标法进行辐射强度计算

本文分析了原有的离散坐标法辐射传输计算中存在的问题,提出了一种新的处理方法,它克服了原有方法在辐射强度计算中遇到的困难,可以用较少流数计算得到精确的辐射强度值。数值试验及与其它标准方法结果的比较表明:即使在强烈各向异性散射大气中,包括在直射辐射的前向和后向在内的各个方向上,都可用离散坐标法得到精确的辐射强度值。     

CdS/SiO2复合材料的低频Raman散射研究

对用溶胶凝胶法制备的ＣｄＳ／ＳｉＯ２复合材料进行低频Ｒａｍａｎ散射研究，结果表明可从其低频Ｒａｍａｎ散射峰位计算出ＣｄＳ微晶的粒径，两种不同的低频振动模式由激发光的两种偏振方向加以区分，低频Ｒａｍａｎ散射射的二级散射峰根据实验结果加以指认，所得平均粒径结果与透射电镜观察结果有较好的对应关系，复合材料吸收光谱吸收边蓝移与ＣｄＳ纳米子粒径之间存在着密切的关系，实验证明，样品吸收边能量与ＣｄＳ平均粒径的     

红外光谱技术在纳米NiFe2O4制备过程中的应用

采用溶胶-凝胶法制备NiFe2O4纳米粉末,并经不同温度热处理.测定了制备过程中各阶段的红外吸收光谱和不同温度处理样品的红外漫反射光谱.结果表明,红外吸收光谱较好地反映了溶胶-凝胶法制备NiFe2O4纳米粉末过程中结构的变化,为确定热处理温度提供了实验依据,彻底消除有机物,热处理需在400℃以上;红外漫反射谱可以较好地反映粉末的尺寸效应和形态效应,粉末粒径越小,漫反射函数(K-M)值越大;当粒径达到一定尺寸时,红外漫反射的尺寸效应消失.     

大气毒物傅立叶变换红外光谱差减定量数据库的建立

本文在总结大气毒物红外吸收光谱规律和初中经验基础上，提出了确定大气毒物傅立叶变换红外光谱差减定量谱线的六条原则，并建立了光谱差减定量数据库，可供大气毒物傅立叶变换红外光谱自动定量分析实时咨询使用。     

ZnS-Zn2+纳米溶胶作为共振光散射探针检测γ-G球蛋白

用超声制备了较稳定的无机纳米溶胶ZnS—Zn^2 ,该纳米粒子共振光散射峰强,λZnS-Zn^2 =325nm。研究中发现γ-G球蛋白与之结合后对共振光散射有很强的增敏作用,据此建立了以ZnS—Zn^2 纳米溶胶为探针的共振光散射法检测γ-G球蛋白。本法操作简便,γ—G球蛋白在0．1～2．0mg／L范围呈现较好的线性,检出限为0．0403mg／L。     

He− formation by two- and three-electron capture

Spin flip cross-section for the polarized electron and unpolarized hydrogen like ion scattering are reported. In solving the problem the spin-orbit interaction is included in the Hamiltonian for non-zero projectile angular momentum. Contribution ofs-wave is obtained by solving the static exchange equation. Results for the spin flip cross-section have been obtained from nuclear chargeZ=6 toZ=16, and to see the relativistic effect the spin flip cross-section is calculated forZ=80. At low values ofZ thes-wave contributions are most dominant. For largeZ the contribution of spin-orbit is not insignificant.     

Near-edge elastic photon scattering from dilute aqueous ions

For ions in aqueous solutions, measurements of elastic photon scattering cross-sections have been made in the vicinity of core atomic orbital energies. It is proposed that the aqueous system provides a suitable situation for testing predictions obtained through use of the independent particle approximation (IPA); using intermediate atomic number elements, and at ionic concentrations ranging from 0.01 to 0.1 M/l, resonance structures accord with predictions of elastic scattering cross-sections calculated within IPA. Conversely, at higher ionic concentrations (>0.1 M/l) the resonance structure is distorted. The amplitudes calculated using modified form-factors and anomalous scatter factors computed from a Slater exchange potential, were convolved with a Lorentzian of several eV. This results in cancellation of the increasingly rapid fluctuations, producing a smoothly continuous cross-section across the ionisation threshold.     

呫吨类染料的表面增强共振喇曼散射光谱

本文研究了呫吨类染料分子(R110, RB, SRB, R_6G, R101和SF)吸附于化学沉积银岛膜上的表面增强共振喇曼散射(SERRS)光谱。文中详细的介绍了获得SERRS的实验条件, 对谱线的归属作了指认, 并讨论了共振、表面增强、吸附状态和衬底制备条件等因素对SERRS的特征和对喇曼散射截面的增强的影响。结果表明, SERRS是研究强荧光染料分子以及它们与金属表面相互作用的一种新的有效手段。     

New ab initio potential energy surface and quantum dynamics of the reaction H(2S) + NH(X3Σ-) → N(4S) + H2

A new global potential energy surface is reported for the ground state ((4)A(")) of the reaction H((2)S) + NH(X(3)Σ(-)) → N((4)S) + H(2) from a set of accurate ab initio data, which were computed using the multi-reference configuration interaction with a basis set of aug-cc-pV5Z. The many-body expansion and neural network methods have been used to construct the new potential energy surface. The topographical features of the new global potential energy surface are presented. The predicted barrier height is lower than previous theoretical estimates and the heat of reaction with zero-point energy is closer to experimental results. The quantum reactive scattering dynamics calculation was carried out over a range of collision energies (0-1.0 eV) on the new potential energy surface. The reaction probabilities, integral cross-section, and rate constants for the title reaction were calculated. The calculated rate constants are in excellent agreement with the available experimental results.     

Calculated absorption and scattering properties of gold nanoparticles of different size, shape, and composition: applications in biological imaging and biomedicine

The selection of nanoparticles for achieving efficient contrast for biological and cell imaging applications, as well as for photothermal therapeutic applications, is based on the optical properties of the nanoparticles. We use Mie theory and discrete dipole approximation method to calculate absorption and scattering efficiencies and optical resonance wavelengths for three commonly used classes of nanoparticles: gold nanospheres, silica-gold nanoshells, and gold nanorods. The calculated spectra clearly reflect the well-known dependence of nanoparticle optical properties viz. the resonance wavelength, the extinction cross-section, and the ratio of scattering to absorption, on the nanoparticle dimensions. A systematic quantitative study of the various trends is presented. By increasing the size of gold nanospheres from 20 to 80 nm, the magnitude of extinction as well as the relative contribution of scattering to the extinction rapidly increases. Gold nanospheres in the size range commonly employed ( approximately 40 nm) show an absorption cross-section 5 orders higher than conventional absorbing dyes, while the magnitude of light scattering by 80-nm gold nanospheres is 5 orders higher than the light emission from strongly fluorescing dyes. The variation in the plasmon wavelength maximum of nanospheres, i.e., from approximately 520 to 550 nm, is however too limited to be useful for in vivo applications. Gold nanoshells are found to have optical cross-sections comparable to and even higher than the nanospheres. Additionally, their optical resonances lie favorably in the near-infrared region. The resonance wavelength can be rapidly increased by either increasing the total nanoshell size or increasing the ratio of the core-to-shell radius. The total extinction of nanoshells shows a linear dependence on their total size, however, it is independent of the core/shell radius ratio. The relative scattering contribution to the extinction can be rapidly increased by increasing the nanoshell size or decreasing the ratio of the core/shell radius. Gold nanorods show optical cross-sections comparable to nanospheres and nanoshells, however, at much smaller effective size. Their optical resonance can be linearly tuned across the near-infrared region by changing either the effective size or the aspect ratio of the nanorods. The total extinction as well as the relative scattering contribution increases rapidly with the effective size, however, they are independent of the aspect ratio. To compare the effectiveness of nanoparticles of different sizes for real biomedical applications, size-normalized optical cross-sections or per micron coefficients are calculated. Gold nanorods show per micron absorption and scattering coefficients that are an order of magnitude higher than those for nanoshells and nanospheres. While nanorods with a higher aspect ratio along with a smaller effective radius are the best photoabsorbing nanoparticles, the highest scattering contrast for imaging applications is obtained from nanorods of high aspect ratio with a larger effective radius.     

Analysis of the structure of very large bacterial aggregates by small-angle multiple light scattering and confocal image analysis

This work aims at developing a more accurate measurement of the physical parameters of fractal dimension and the size distribution of large fractal aggregates by small-angle light scattering. The theory of multiple scattering has been of particular interest in the case of fractal aggregates for which Rayleigh theory is no longer valid. The introduction of multiple scattering theory into the interpretation of scattering by large bacterial aggregates has been used to calculate the fractal dimension and size distribution. The fractal dimension is calculated from the form factor F(q) at large scattering angles. At large angles the fractal dimension can also be computed by considering only the influence of the very local environment on the optical contrast around a subunit. The fractal dimensions of E. coli strains flocculated with two different cationic polymers have been computed by two techniques: static light scattering and confocal image analysis. The fractal dimensions calculated with both techniques at different flocculation times are very similar: between 1.90 and 2.19. The comparison between two completely independent techniques confirms the theoretical approach of multiple scattering of large flocs using the Mie theory. Size distributions have been calculated from light-scattering data taking into account the linear independence of the structure factor S(q) relative to each size class and using the fractal dimension measured from F(q) in the large-angle range or from confocal image analysis. The results are very different from calculations made using hard-sphere particle models. The size distribution is displaced toward the larger sizes when multiple scattering is considered. Using this new approach to the analysis of very large fractal aggregates by static light multiple scattering, the fractal dimension and size distribution can be calculated using two independent parts of the scattering curve.     

Neutron transmission measurements of poly and pyrolytic graphite crystals

The total neutron cross-section measurements of polycrystalline graphite have been carried out in a neutron wavelength from 0.04 to 0.78 nm. This work also presents the neutron transmission measurements of pyrolytic graphite (PG) crystal in a neutron wavelength band from 0.03 to 0.50 nm, at different orientations of the PG crystal with regard to the beam direction. The measurements were performed using three time-of-flight (TOF) spectrometers installed in front of three of the ET-RR-1 reactor horizontal channels. The average value of the coherent scattering amplitude for polycrystalline graphite was calculated and found to be b_coh = (6.61 ± 0.07) fm.The behaviour of neutron transmission through the PG crystal, while oriented at different angles with regard to the beam direction, shows dips at neutron wavelengths corresponding to the reflections from (hkl) planes of hexagonal graphite structure. The positions of the observed dips are found to be in good agreement with the calculated ones. It was also found that a 40 mm thick PG crystal is quite enough to reduce the second-order contamination of the neutron beam from 2.81 to 0.04, assuming that the incident neutrons have a Maxwell distribution with neutron gas temperature 330 K.