空间有理参数多项式曲线的整数级绘制算法

讨论了空间有理曲线中心投影后导数上界的估计，基于曲线各阶差分的递推计算，给出了空间有理参数多项式曲线的快速绘制算法．算法只用到整数的加减法，效率高．     

某些含氮有机物光催化氧化产生的自由基中间体

本文用自旋捕捉技术与ESR相结合的方法研究了某些含氮有机物TiO₂光催化降解的过程中形成的活泼中间体.选择的化合物中有丁胺、戊胺、庚胺、六氢吡啶、吡啶、2-甲基吡啶、2,6-二甲基吡啶,这些分子中的氮原子分别作为初级脂肪胺、饱和环中的二级胺以及芳环中的三级胺出现,实验中观察到N-中心自由基及C-中心自由基与自旋捕捉剂加合物的ESR信号,表明这些自由基参与这些化合物光降解的初始过程,对深入了解其光降机理是有意义的.     

过渡金属氢化物和聚集双键化合物反应的研究Ⅲ.用ESR方法考察二茂锆氢化物与RNCS的反应机理

本文用ESR方法考察了Cp₂ZrH) Cl与RNCSR=C₆H₅,c-C₆H₁₁,n-C₄H₉)的反应的过程,结果表明,在这类反应过程中,Zr-H键发生均裂,中心金属锆经过+4-→+3-→+4的价态变化,反应通过自由基机理进行.     

On p-Radical Groups

Ｏｎｐ－ＲａｄｉｃａｌＧｒｏｕｐｓ￥ＺｈｏｕＹｏｎｇｘｉｎ（周永新）（ＤｅｐａｒｔｍｅｎｔｏｆＭａｔｈｅｍａｔｉｃｓ，ＨｅｂｅｉＴｅａｃｈｅｒｓＵｎｉｖｅｒｓｉｔｙ，Ｓｈｉｊｉａｚｈｕａｎｇ，Ｈｅｂｅｉ，０５００１６）Ａｂｓｔｒａｃｔ：Ｉｎｔｈｉｓｐ...     

Addition,elimination, exchange,and epimerization in nitro sulfones

Three reactions were studied in the diastereomers of 1‐(benzenesulfonyl)‐2‐nitro‐1‐phenylpropane ( 1A and 1B ) and briefly in related compounds: elimination of the benzenesulfonyl group, epimerization of one diastereomer to the other, and deuterium/hydrogen exchange at the methine group next to nitro in starting material. The two diastereomers showed quite different reactivity. The high melting diasteromer showed rapid elimination and some exchange. The low melting diastereomer (at approximately a half‐life) showed extensive epimerization, and elimination to the alkene, but little exchange. There is little effect of aromatic substituents on reaction course. The situation is complicated by re‐addition of benzenesulfinate to the alkene. The addition reaction was similar to elimination in agreement with the Principle of Microscopic Reversibility expectations. An electron transfer mechanism for addition is calculated to be comparatively favorable. Copyright © 2007 John Wiley & Sons, Ltd.     

Effect of silver addition on the formation and deposition of titania nanoparticles produced by liquid flame spray

In this study, liquid flame spray (LFS) was used to produce titania, silver and silver–titania deposits of nanoparticles. Titanium(IV)ethoxide (TEOT) and silver nitrate in ethanol solutions were used as precursors and sprayed into turbulent hydrogen–oxygen flame. Production rates of 1.5–40 mg/min of titania were used with silver additions of 1, 2, 4, and 8 wt% compared to titania. Nanoparticle deposits were collected by thermophoretic sampling at six different axial distances from the flame torch head: 3, 5, 10, 12, 15, and 20 cm, of which the all but the last one occurred inside the flame. The deposit samples were analysed by TEM and SAED analysis. The powder samples of the particles were also collected by electric precipitator to XPS and specific surface area analysis. Particle size and effective density after the flame in the aerosol were analysed with SMPS and ELPI. The results from the previous studies i.e. controlling the particle size by setting the production rates of the particles were seen to apply also for this binary system. Characterisation of the deposits showed that when the substrate is inserted into the flame, in the beginning of the flame the deposit is formed by gas phase deposition whereas further down the flame the particles are first formed in the gas phase and then deposited. The location of the transition from gas phase deposition to gas phase nucleation prior to deposition depends on chemical/physical properties (e.g. thermodynamics and gas phase interactions) of the precursor, precursor concentration in the flame and also flame temperature profile. Therefore, the deposit collection distance from the burner also affected the collected particle size and degree of agglomeration. The two component deposits were produced in two different ways: one-step method mixing both precursors in the same solute, and two-step method spraying each precursor separately. The particle morphology differs between these two cases. In one-step method the primary (d _TEM) and agglomerate particle size (d _SMPS) decreased with the amount of silver addition, verifying the fact that when present, the silver has a clear effect on the titania nanoparticle formation and growth.     

Structure and NMR properties of 6‐substituted‐5,6‐dihydrobenzo[c]phenanthridine alkaloids

We report a preparation of new 6‐substituted‐5,6‐dihydrobenzo[c]phenanthridines by the reaction of azoles with quaternary benzo[c]phenanthridine alkaloids sanguinarine and chelerythrine. The prepared compounds have been characterized by NMR spectroscopy, mass spectrometry, and single‐crystal X‐ray diffraction. Conformational behaviors of carbazole derivatives in solution have been investigated by low‐temperature NMR experiments. Barriers to rotation around newly formed C6–N bonds were determined to be 12–13 kcal/mol. Quantum chemical calculations have been used to reproduce the experimental observations. Large structural effects on several ¹H NMR resonances were observed experimentally, analyzed by Density Functional Theory (DFT) calculations at B3LYP/6‐311+G(d,p)/PCM level, and interpreted by ring‐current effects of the benzo[c]phenanthridine and carbazole units. Copyright © 2013 John Wiley & Sons, Ltd.     

New formulas for normalizing photon-added（-subtracted） two-mode squeezed thermal states

For the first time,we derive the compact forms of normalization factors for photon-added(-subtracted) two-mode squeezed thermal states by using the P-representation and the integration within an ordered product of operators(IWOP) technique.It is found that these two factors are related to the Jacobi polynomials.In addition,some new relationships for Jacobi polynomials are presented.     

自由基CH(X2Π,a4Σ-)的光谱数据从头算研究

用分子轨道从头算方法,对CH自由基的基态(X2Π)和低激发态(a4Σ-)的光谱数据进行了计算.计算结果表明,在基态CH(X2Π)时,在QCISD(T)/6-311G (3df,3pd)水平上,计算所得的键长R=0.1120981nm,偶极矩μ＝1.5891 Debye,ν＝2845.43cm-1均与实验值相吻合,在B3PW91/6-311G (3df,3pd)理论水平上,计算的基态能量为-38.496143 Hartree,误差仅为0.22%;对低激发态CH(a4Σ-),使用含时的密度泛函方法(TDDFT)和大基组6-311 G(3df,3pd)计算所得的R=0.1094nm,垂直跃迁能量为0.926eV,均与实验结果有较好的吻合.     

用于快点火研究的超短脉冲的相干合成

 利用傅里叶光学方法，建立了一个基于远场的多束超短脉冲相干合成的理论模型。研究了一个口径为50 cm，脉宽为1 ps的超短脉冲相干合成系统的各种误差对脉冲远场时域和空域特性的影响。结果表明：若要求远场的一倍衍射极限区域的积分能量分布达到理想情况下的90％，该系统的相位延迟误差小于0.63，沿x方向角度误差小于0.37 μrad，沿y方向角度误差小于0.34 μrad；若要求远场叠加脉冲的时域展宽小于25％，系统的剩余啁啾因子应小于1.32(不考虑相位延迟)或1.52(考虑0.63的相位延迟)。