溴化苄及其阳离子红外光谱的理论研究

利用密度泛函理论（DFT）在B3LYP/6-311G++（d,p）水平上对溴化苄分子进行了结构优化和频率计算,得到了该分子的稳定构型和全部振动模式。计算得到的几何参数通过与苯分子的实验值相比,发现理论值与其相吻合;理论计算和实验测得的红外光谱数据的比较分析表明,理论计算与实验测量结果符合得较好,并对其振动模式进行了归属。最后,在B3LYP/6-311G++（d,p）水平上计算得到了溴化苄阳离子的红外光谱,并与溴化苄进行了比较,计算表明电离对振动偶极距产生了较大影响。     

3-取代苯基-5-(3'-吲哚基)-异(噁)唑啉衍生物的谱学研究

现代红外光谱技术以其分析速度快、重现性好、成本低、且不消耗样品等特点正得到越来越广泛的应用,文章利用傅里叶红外技术,研究了9种含有吲哚基和苯基的3-取代苯基-5-(3'-吲哚基)-异(噁)唑啉衍生物的红外光谱的特征吸收规律,指出了这类化合物不同取代基对红外吸收谱带的影响;同时,利用核磁共振技术,对3-取代苯基-5-(3'-吲哚基)-异(噁)唑啉衍生物的1H NMR的共振谱带做了全面的归属,其化学位移的变化规律与红外光谱一致,为这类化合物的结构与谱学研究提供了一条很好的途径.     

B+注入HgCdTe外延材料的红外透射光谱分析

运用多层模型和膜系传递矩阵以及非线性二乘法，模拟了B+注入碲镉汞外延材料的红外透射光谱，结果表明B+注入碲镉汞外延材料的红外透射光谱能够很好地理论再现，并由此获得了结区的自由载流子浓度分布、迁移率、面自由载流子浓度以及折射率和消光系数等相关参量，所得结果与微分Hall法测试的结果是一致的.计算结果也表明B+注入HgCdTe导致红外透射率变化的根本原因是注入层的高载流子浓度的等离子效应改变了该层的折射率和消光系数.     

Emission spectrum of hot HDO below 4000 cm

Fourier transform emission spectra were recorded using a mixture of H₂O and D₂O at a temperature of 1500 °C. The spectra were recorded in three overlapping sections and cover the wavenumber range 1800-3932 cm⁻¹. This spectrum is analyzed together with a previously reported one spanning the 380-2190 cm⁻¹ range [Parekunnel et al., J. Mol. Spectrosc. 2001 (28) 101]. This analysis leads to 4409 newly assigned HDO emission lines. This work particularly extends data on the (200) and (120) states of HDO for which newly determined energy levels are presented.     

High-resolution infrared spectra of NCCN and NCCN

High-resolution spectra of ¹⁵N¹²C¹²C¹⁵N and ¹⁴N¹³C¹³C¹⁴N have been measured and analyzed from 200 to 3600 cm⁻¹. All the vibrational levels below 900 cm⁻¹ have been observed and characterized. The Fermi resonance between ν₂ and 2ν₄ has been studied and the resonance constant has been determined for several cases. Several Σ⁻ states have been directly observed for the first time for each isotopomer, the (0001111)0f, (0011111)0f, and (0002222)0f states. The pattern of the energy levels for clusters of l-type resonance coupled levels, such as 0001131,3, has been determined for cyanogen for the first time. Among other things this involved the determination of the vibrational l-type resonance constant, r₄₅. Many of the power series constants, α_i and x_ij, and higher order constants have been determined.     

Alternating-current losses in two-layer superconducting cables consisting of second-generation superconductors coated by U-shaped ferromagnetic materials

Alternating-current losses in a two-layer superconducting cable, each layer being composed of 15 closely-spaced rectangular wires made up of second-generation superconductors when the ends of wires are coated by either a non-magnetic or strong ferromagnetic material having a U profile is numerically investigated. Computations are carried out through the finite-element method. The alternating-current losses do not increase significantly if the relative permeability of the coating is increased three orders of magnitude, provided that the current amplitude is less than half of the critical current in a superconducting wire. However, the losses are much higher for ferromagnetic coating if the amplitude of the applied current oscillating at 50 Hz is close to the critical current. The ferromagnetic coating is seen to accumulate the magnetic field lines normally on its surfaces, while the field lines are parallel to the long axes of the wires, leading to more significant flux penetration in the coated regions. This facilitates a uniform low-loss current flow in the uncoated regions of the wires. In contrast, coating with a non-magnetic material gives rise to a considerably smaller current flow in the uncoated regions, whereas the low-loss flow is maintained in the coated regions. Moreover, the current flows in opposite directions in the coated and uncoated regions, where the direction in each region is converse for the two materials.     

地球大气系统对红外目标探测影响的分析

利用SBDART软件包计算了不同地球大气系统下2．5～5μm波段范围内的大气透过率和地球大气背景红外辐射光谱。计算目标与地球大气背景之间的信噪比,并据此分析了地球大气系统对红外目标探测的影响。结果表明：当目标位于卷云之上时,在2．5～3μm波段与4～4．5μm波段信噪比较大,信噪比随着目标高度的升高而增大,易于探测;当目标处于卷云以下时,卷云对红外信号有较强的吸收作用,光学厚度对信噪比影响较大,粒子尺度对信噪比影响不大,卷云厚度越大,信噪比越小。     

Detailed infrared spectroscopic study of thermal transitions in new hybrid [(CH3)2CHNH3]4Cd3Cl10 crystal

Phase transitions of tetra(isopropylammonium)decachlorotricadmate(II) [(CH₃)₂CHNH₃]₄Cd₃Cl₁₀ crystal have been studied by infrared, far infrared and Raman measurements in wide temperature range, between 11 K and 388 K. The temperature changes of wavenumber, center of gravity, width and intensity of the bands were analyzed to clarify cationic and anionic contributions to the phase transitions mechanism. The results of investigation showed earlier by differential scanning calorimetry (DSC), thermal expansion and dielectric measurements clearly confirmed the sequence of phase transitions at T₁=353 K, T₂=294 K and T₃=260 K. The current results derived from DSC and infrared measurements revealed additional phase transition at T₄=120 K.     

由季戊四醇合成季戊四硫醇的新方法

以季戊四醇为原料,先合成四对甲苯磺酸季戊四醇酯,然后四对甲苯磺酸季戊四醇酯与硫氰酸钾在N,N-二甲基甲酰胺中加热反应,生成了2,3,7,8-四硫螺[4,4]壬烷,2,3,7,8-四硫螺[4,4]壬烷经四氢化铝锂还原、酸化,得到季戊四硫醇.产物结构经熔点、红外光谱、质子核磁共振谱、拉曼光谱鉴定.     

傅里叶变换红外光谱仪光阑孔径及扫描速率设置探讨

傅里叶变换红外光谱仪辐射通量大,特别适用于测量弱信号光谱,从而具有很高的灵敏度.因此也对处理系统有着苛刻的要求,在实际测试中,博里叶光谱仪光阑孔径及扫描速率设置是相关联的,直接影响到采集及数据处理的精度.通过试验,研究探讨了傅里叶光谱仪光阑孔径及扫描速率设置极限及平衡点,兼顾快与准.