将SVRT模型应用到单原子多原子反应F+CH2D2→CH2D/CHD2+DF/HF中

由于含时波包方法具有经典的直观又不乏量子力学的准确 ,选择含时波包方法来处理F +CH2 D2 →CH2 D/CHD2 +DF/HF反应 .把半刚性振转子 (SVRT)模型应用到该反应体系中 ,研究了两个通道中该反应从基态反应物开始在修正过的J1(MJ1)势能面上计算出来了反应几率、积分截面、速率常数 .反应几率随能量变化的图的数值结果给出了振荡结构 ,这些振荡结构是可以和动力学振荡联系起来的 .而这些振荡结构在积分截面随着能量变化的图中就被反应几率求和后的平均结果所掩盖了 .速率常数和实验结果的比较也得到了较好的结果 .     

Preparation of new mixed ligand complexes of lanthanide acetylacetonate with dibenzo-18-crown-6 and their IR spectra

Fourteen new mixed ligand complexes of lanthanide acetylacetonate and dibenzo-18- crown-6 (DB18C6) were prepared by three different methods. The composition of the complexes was shown to be Ln(acac)· DB18C6 by elemental analysis and X-ray powder diffraction. Infrared spectra of the complexes were investigated, and the results indicate that their absorption bands in the region of 400—4000 cm^?1 are complicated and without much difference from each other, but in the far infrared region various absorption bands of Ln—O can be observed and they changes regularly with the atomic number of lanthanides.     

抗坏血酸同顺磁离子Mn~(2+)、Gd~(3+)络会的~(13)C NMR研究

该文用顺磁离子对其近邻~(13)C核的NMR吸收增宽效应,系统地研究了抗坏血酸在不同溶剂中对金属离子Mn~(2+)、Gd~(3+)的配合行为.在水溶液中,抗坏血酸可通过两种配合方式与Mn~(2+)作用,但与Gd~(3+)的作用只有一种稳定的结构.在水中抗坏血酸对金属的配位活性部位分别是1位羟基氧,3位离解的羟基氧和6位羟基氧.在DMSO中,3位羟基由于H~+对该基团的静电遮蔽而变得对金属离子Mn~(2+)表现为配位惰性,同时6位羟基配位活性较大增强.对Gd~(3+)来说,此时没有优势配位活性部位存在.文章还讨论了抗坏血酸在H_2O-DMSO混合溶剂中的~(13)C NMR谱及在DMSO中NaOH对其~(13)C NMR谱及其与金属络合结构的影响.     

A flow tube study of methyl iodine uptake on soot surface

The black carbon aerosols are now recognized for their potential impact on climate and the halogenated compounds are thought to be very important in atmospheric chemistry. However, there are very few studies on the interactions between soot aerosols and halogenated compounds. We report the measurement of the uptake of CH₃I on soot. The measured uptake coefficient is 0.0103 ± 0.0015 at a total pressure of 2–4 Torr and 298 K. The results suggest that the uptake of CH₃I occurs efficiently on soot particles. The present work suggests that heterogeneous loss of CH₃I on soot may influence the concentration of CH₃I throughout the atmosphere.     

电热蒸发进样微波等离子体炬原子发射光谱法中共存元素的影响

本文考察了以微波等离子体炬（MPT）为光源，电热钽丝环进样时，溶液中共存元素对发射信号的影响。     

Monte Carlo simulations on magnetic behavior of a spin-chain system in triangular lattice doped with antiferromagnetic bonds

A three-dimensional Ising-like model doped with anti-ferromagnetic (AFM) bonds is proposed to investigate the magnetic properties of a doped triangular spin-chain system by using a Monte-Carlo simulation. The simulated results indicate that a steplike magnetization behavior is very sensitive to the concentration of AFM bonds. A low concentration of AFM bonds can suppress the stepwise behavior considerably, in accordance with doping experiments on Ca₃Co₂O₆. The analysis of spin snapshots demonstrates that the AFM bond doping not only breaks the ferromagnetic ordered linear spin chains along the hexagonal c-axis but also has a great influence upon the spin configuration in the ab-plane.      

Renormalization group calculation of the critical temperature dependence on longitudinal magnetic field for a disordered superconductor model

We describe a calculation ofT _c (P, H) in a model of a disordered superconductor which is based on the de Gennes-Skal-Shklovskii (dGSS) picture of the large cluster in a percolation system. The calculation is done by carrying out successive decimations on the Landau-Ginzburg Hamiltonian describing the links in the model. We calculateT _c (P, H) in the presence of longitudinal magnetic field by evaluating the renormalized Landau-Ginzburg coupling when the renormalized Landau-Ginzburg length equals the percolation link length in the dGSS picture and obtain the approximate analytic form ofT _c (P, H).Work supported by China Natural Science Foundation     

稀土铽配合物的有机发光二极管

有机小分子和有机高分子的发光二极管在可见光区内有非常高的量子效率，因而受到人们的高度重视．采用二胶（TPD），8羟基喹啉铝（Alq3）等有机小分子作为空穴和电子输运层所作的发光二极管[1]的量子效率可达10％，采用聚对苯乙炔（PPV）高分子聚合物作空穴输运层，有机小分子2     

TCDD的密度泛函理论研究

用B3LYP/6-311G~(**)方法全优经计算22个四氯二苯并对二（左口右恶）英（ 简称TCDD）分子，得到几何构型、总能量、标准熵、标准焓和标准自由能。将2， 3，7，8－TCDD的计算构型与X射线衍射实验测定值进行了比较。计算结果表明，总 能量、标准焓和标准自由能与氯原子量换位置的相关性很高（r > 0.997）.1,3,6, 8-TCDD的总能量处自由能最低，即最稳定，以此参照，得到异构体的总能量的相对 稳定性顺序和自由能的相对稳定性顺序。1,3,7,9－TCDD的稳定性次之，1,3,7,8- TCDD居第三，将这二个顺序与焚烧炉产生的TCDD异构体和合成的异构体对的生成面 分比进行了比较，说明焚烧炉中产生的TCDD和合成的TCDD对的分布主要受热力学控 制。