The spectrum of Nd in rare earth orthoaluminates. The trigonal to orthorhombic transition study of the level

Some structural and spectroscopic features of rare earth orthoaluminates are examined.The trigonal→ orthorhombic transition is studied in a series of Nd_xSm_1−xAlO₃ compounds. The evolution of the crystal structure is followed by X-ray analysis and optical absorption. The free ion and crystal field parameters of Nd³⁺ (4f³ configuration) are determined in LuAlO₃:Nd³⁺.The anomaly of the calculated splitting of the levels is slight, but well characterized in NdAlO₃. The spin correlated crystal field and orbitally correlated crystal field models are tested as well as an empirical correction which was proposed earlier.     

Calculation of Normal Vibrations of Chlorin by the Method of Density Functionals

Using the DFT/B3LYP method with a 6-31G(d) basis set, the structure, normal vibration frequencies, and the absolute band intensities in the IR spectra of the chlorin molecule and its four symmetric isotopomers have been calculated. Scaling of the force field by the Pulay method in independent and natural coordinates has been carried out. A method for obtaining effective force fields without using experimental data on the fundamental vibration frequencies is proposed. By comparing the vibration modes and constructing special matrices, complete assignment of the fundamental frequencies of porphin and chlorin has been carried out. It has been shown that the majority of porphin macroring vibrations upon pyrrolenine ring hydrogenation are frequency-characteristic and only 12 vibrations change considerably. A frequency correlation with regard for the mode transition between chlorin and all its isotopomers under consideration has been established. Comparative analysis of the force fields of porphin and chlorin in dependent natural coordinates has revealed the unique nonlocal character of the change in force constants of the macroring upon hydrogenation of one pyrrolenine ring. Modeling of the IR spectra of chlorin and its isotopomers has been performed. Assignment and interpretation of the normal vibrations of the molecules under consideration have been carried out.     

利用场发射显微镜研究O2对单壁碳纳米管场发射的影响

利用场发射显微镜和四极质谱计研究了充入高纯O2的四极质谱和O2对单壁碳纳米管场发射的影响.单壁碳纳米管经过约1000℃的热处理得到清洁态场发射像后，充入O2，分别测量了O2吸附和脱附后场发射的I V特性.实验观测到在单壁碳纳米管上O2的吸附使场发射电流减小，说明逸出功增加.在10-4Pa的O2压强下对单壁碳纳米管进行约1000℃的热处理，可以产生氧化刻蚀作用，观测到场发射像的变化，并测量了氧化刻蚀产生的I V特性变化. 关键词： 单壁碳纳米管 场发射显微镜 场发射 四极质谱     

Density-Functional Theory Calculations of Normal Modes and Raman Intensities for Tetraazaporphin

The structure, harmonic frequencies, and nonresonance Raman intensities for porphin, tetraazaporphin (TAP), and three of its isotopomers are calculated by the density-functional theory of B3LYP/6-31G(d). Scaling of force constants for porphin in nonredundant natural coordinates is performed. The scaling factors obtained were used to predict the force field and normal modes of TAP and three of its isotopomers. Two alternative methods are used to carry out reliable assignment of the TAP frequencies: wavenumber-linear scaling method and frequency-shift method. There is good agreement between the frequencies predicted within the framework of the three methods used. The conservativeness of the out-of-plane B _2g - and B _3g -modes for porphin and TAP is examined. The Raman spectrum for TAP is simulated. A refinement of the assignment of the experimental frequencies for TAP of even symmetry types on the basis of the calculations performed is made.     

放射性9C束流不同贯穿深度上的线能谱测量

为阐述放射性⁹C束流应用于治癌的物理基础, 运用一个球形生物组织等效正比计数器测量了⁹C束流不同贯穿深度上的线能谱, 得到了沿束流贯穿深度上的剂量平均线能分布. 将实验测量得到的线能谱转换成为不同传能线密度在吸收剂量中所占份额的分布, 得到了该⁹C束流在不同贯穿深度上的剂量平均传能线密度分布. 将生物组织等效正比计数器测量得到的与先前通过平行板正比计数器测量得到的该⁹C束流的剂量平均传能线密度分布进行比较, 发现: 在束流入射通道上, 两者测量数据符合很好, 而在束流Bragg峰附近⁹C离子的沉积区域, 由组织等效正比计数器测量得到的剂量平均传能线密度值大于由平行板正比计数器测量得到的值.     

Dependence of Quark Effective Mass on Gluon Propagators

Based on Dyson Schwinger Equations （DSEs） in the “rainbow” approximation, the dependence of quark effective mass on gluon propagator is investigated by use of three different phenomenological gluon propagators with two parameters, the strength parameter x and range parameter △. Our theoretical calculations for the quark effective mass Mf（p^2）, defined by the self-energy functions Af（p^2） and Bi（p%2） of the DSEs, show that the dynamically running quark effective mass is strongly dependent on gluon propagator. Therefore, because gluon propagator is completely unknown, the quark effective mass cannot be exactly determined theoretically.     

Effects of aldehyde or dipyrromethane substituents on the reaction course leading to meso-substituted porphyrins

To better understand the effects of diverse substituents on reactions leading to porphyrins, pyrrole+aldehyde condensations and related reactions of dipyrromethanes were examined. The course of pyrrole+aldehyde condensations was investigated by monitoring the yield of porphyrin (by UV-Vis spectroscopy), reaction of aldehyde (by TLC), and changes in the composition of oligomers (by laser desorption mass spectrometry). Reaction reversibility was examined via exchange experiments. Reversibility of reactions leading to porphyrin was further probed with studies of dipyrromethanes. The reaction course was found to depend on the nature of the substituent and the acid catalyst. Alkyl or electron-donating substituents displayed levels of reversibility (exchange/scrambling) on par or greater than that of the phenyl substituent, whereas electron-withdrawing or sterically bulky substituents exhibited little to no reversibility. The results obtained provide insight into the electronic and steric effects of different substituents and should facilitate the design of synthetic plans for preparing porphyrinic macrocycles.     

Measurements of Time-Varying Characteristics of Optical Signals and Inhomogeneities of Tested Substances with Additional Phase Modulation

The problem of investigation of the amplitude and phase structure of a time-varying probing optical signal and the structure of time-varying inhomogeneities of a substance tested by this signal is considered. The analysis is concerned, in particular, with determination of the structure of signals and processes with resolution in the pico- and femtosecond range. The scheme used for the analysis is based on registration of four spatially separated spectra of the studied radiation. The spectra are formed in a four-channel scheme with a twin-wave Michelson interferometer and a spectral device. Modulators based on electrooptical crystals (perovskites) are placed in the channels. The sum spectra are formed: without modulators, with the effect of either of the modulators, and with both of them affecting the radiation. The effect of the studied substance implies either modulating the radiation (in this case it is described by multiplication) or redistributing the radiation (then it is described by convolution).     

穆斯堡尔谱法及其应用

文章简介了穆斯堡尔效应、穆斯堡尔谱的产生以及穆斯堡尔效应的应用 ,说明它不仅在理论上具有深刻的意义 ,又有着广泛的应用价值 .     

滤片-XRD探测系统响应时间测量

 研究了软X射线能谱仪探测道系统(系统包括X射线二极管（XRD）、SUJ-50-10电缆和不同频带示波器)的响应时间。实验利用上海激光联合实验室的20TW激光器激光(激光能量约20J，脉冲宽度约1ps)打金箔靶产生的X光，用XRD探测系统测量，记录示波器有TK684C，TK694C和WM8500等。将实验数据进行了线性拟合和比对分析。滤片XRD探测系统的响应时间随偏压升高而加快，随传输电缆长度的增加而变慢，因此测量快信号过程时，应提高探测器偏压，缩短传输电缆，选择宽频带高采样率示波器，以便减少系统的响应时间，减小信号失真程度。