外电场下二氧化锆的分子结构及其特性

对O原子采用6-311++G*基组,Zr原子采用aug-cc-pVTZ-PP基组,利用密度泛函(B3P86)方法优化得到了ZrO2分子的稳定构型,并研究了不同外电场(0—0.025 a.u.)作用下ZrO2基态分子键长、能量、电荷分布、偶极矩和能级的变化规律.在优化构型的基础上,利用含时密度泛函(TD-B3P86)方法研究了ZrO2分子在外电场作用下前6个激发态的激发能、跃迁波长和振子强度的激发特性.研究结果表明:随着电场强度的增大,Zr—2O的键长增大,而Zr—3O的键长均匀减少,总能量降低,偶极矩增大;最高占据轨道能量基本保持不变,最低未占据轨道和能隙均减小.电场的增大使得激发能减小,各个激发态跃迁波长均发生不同程度的红移现象,因而,利用外电场可以控制ZrO2的发光光谱范围在可见-红外区域扩展.     

强磁场对金属离子掺杂CaTiO_3结构和光学性能的影响

研究了800℃条件下不同制备磁场强度(最高12 T)对Ca Ti O3及其浸渍掺杂样品在结构和光学性能方面的影响.研究表明:样品吸光性能随浸渍掺杂的离子浓度的增大而提升,且发生红移现象;相同掺杂浓度下,磁场下制备样品的吸光性能均较非磁场下制备的样品有所提高,但不同磁场强度下所制备样品的吸光曲线彼此差异不大;此外,磁制备纯Ca Ti O3晶体粉末的X-射线衍射曲线峰左移,紫外-可见漫反射光谱吸收截止波长增长,这表明强磁场可使Ca Ti O3晶面间距和晶格常数增大、禁带宽度减小.     

偶极子在径向非均匀介质中的电磁场分布

提出了柱状多层介质中的磁偶极子在任意介质层中的电磁场的递推算法，给出了磁偶极子产生的电磁波在柱状多层介质中的反射、透射系数和广义反射系数，从而得到了任意介质层中满足各层界面边界条件的电磁场解析表达式．     

Constant time steady gradient NMR diffusometry using the secondary stimulated echo

A pulse sequence producing a second stimulated echo is suggested for the compensation of relaxation and residual dipolar interaction effects in steady gradient spin echo diffusometry. Steady field gradients of considerable strength exist in the fringe field of NMR magnets, for instance. While the absolute echo time of the second stimulated echo is kept constant throughout the experiment, the interval between the first two radiofrequency pulses is augmented leading to a modulation of the amplitude of that second stimulated echo by self-diffusion only. The unique feature of this technique is that it is of a single-scan/single-echo-signal nature. That is, no reference signals neither of the same pulse sequence nor of separate experiments are needed. The new method was tested with poly(ethylene oxide) melts and proved to provide reliable data for (time dependent) self-diffusion coefficients down to the physical limit (D approximately 10(-15)m(2)/s) when flip-flop spin diffusion starts to become effective.     

Variable temperature system using vortex tube cooling and fiber optic temperature measurement for low temperature magic angle spinning NMR

We describe the construction and operation of a variable temperature (VT) system for a high field fast magic angle spinning (MAS) probe. The probe is used in NMR investigations of biological macromolecules, where stable setting and continuous measurement of the temperature over periods of several days are required in order to prevent sample overheating and degradation. The VT system described is used at and below room temperature. A vortex tube is used to provide cooling in the temperature range of -20 to 20 degrees C, while a liquid nitrogen-cooled heat exchanger is used below -20 degrees C. Using this arrangement, the lowest temperature that is practically achievable is -140 degrees C. Measurement of the air temperature near the spinning rotor is accomplished using a fiber optic thermometer that utilizes the temperature dependence of the absorption edge of GaAs. The absorption edge of GaAs also has a magnetic field dependence that we have measured and corrected for. This dependence was calibrated at several field strengths using the well-known temperature dependence of the (1)H chemical shift difference of the protons in methanol.     

物质抗磁性的经典统计解释

介绍一种解释物质抗磁性的经典统计方法.     

Distance-dependent fluorescence quenching ofN-acetyl-l-tryptophanamide by acrylamide

We examined the time-dependent intensity decays ofN-acetyl-l-tryptophanamide (NATA) when collisionally quenched by acrylamide in propylene glycol over a range of temperatures. The intensity decays of NATA became increasingly heterogeneous in the presence of acrylamide. The NATA intensity decays were not consistent with the Collins-Kimball radiation boundary condition (RBC) model for quenching. The steady-state Stern-Volmer plots show significant upward curvature, and quenching of NATA by acrylamide was observed even in vitrified propylene glycol, where translational diffusion cannot occur during the lifetime of the excited state. These frequencydomain and steady-state data indicate a through-space quenching interaction between NATA and acrylamide, and the results are consistent with a rate constant for quenching that depends exponentially on the fluorophore-quencher separation distance. The exponential distance-dependent rate of quenching also explains the upward curvature of the Stern-Volmer plot, and the steady-state data aid in determining the interaction distance between NATA and acrylamide. These results suggest that the distance-dependent quenching rates need to be considered in the interpretation of acrylamide quenching of proteins.     

透射强度比X射线荧光光谱法测定金属镀层组分

本文介绍了X射线荧光光谱透射强度比测定中等可变厚度金属镀层的组分方法。采用镀层元素强度和基片透射强度之比对镀层元素镀布分量制作工作曲线。     

液晶染料填充阶梯型Double-period结构局域模的光学特性

利用传输矩阵法研究了液晶染料填充一维阶梯型Double-period第四代准周期结构局域模的光学特性。计算了增益前局域模与外加电场方向和正入射波方向间夹角θ的变化关系,分析了增益系数与局域模透射率的关系以及局域模在空间位置的光场分布,讨论了增益后的局域模透射率与光场强度的关系。结果表明:随着夹角θ的增大,光子禁带变宽并且只向短波方向拓展;随着夹角θ的增大,增益前的局域模向短波方向移动,透射率逐渐增大,且局域模波长的调控量为23.7nm。随着增益系数的增大,透射率先增大后减小。光场分布呈现局域现象,当夹角θ=43.4°,波长λ=595.0nm时,光强达到6个数量级。增益后的局域模透射率与光场强度呈正比关系。     

计算混沌光场熵的新方法

熵是量子光场的一个重要物理量,我们给出求混沌光场对应的热态的新方法,即有序算符内的积分方法,在此基础上计算光场的熵十分简捷。