Ru(II)催化有机叠氮与炔反应机理的理论研究

采用密度泛函理论, 对在Ru(II)催化剂存在下, 有机叠氮化合物和末端炔的反应机理作了深入理论研究. 在B3LYP/LANL2DZ水平上, 对该反应体系中势能面各驻点的几何构型进行了全优化计算, 并经振动频率分析确定了过渡态和中间体, 通过内禀反应坐标(IRC)的计算, 确认了反应物、中间体、过渡态和产物的相关性. 对多个反应通道的协同反应以及分步反应进行了研究. 结果表明: 协同反应通道Ic和分步反应通道IIc是反应能垒较低的反应通道, 活化自由能较其它反应通道低, 有利于1,5-二取代1,2,3-三唑的生成, 具有特定的区域选择性, 与实验结果吻合.     

Photoproduction of jets at HERA: Comparison of next-to-leading order calculation with ZEUS data

We have calculated inclusive single-jet production in lowQ ² ep-collisions at next-to-leading order superimposing direct and resolved contributions. The results are compared with recent experimental results from the ZEUS Collaboration at HERA.Supported by Graduiertenkolleg der DFG Erzeugung und Zerfälle von Elementarteilchen an der Universität Dortmund     

Next-to-leading order fragmentation functions for pions and kaons

We present new sets of fragmentation functions for charged pions and kaons, both at leading and next-to-leading order. They are fitted to TPC data taken at energy =29 GeV and describe excellently a wealth of othere ⁺ e ^– data on charged-hadron production, ranging from =5.2 GeV way up to LEP 1 energy. They also agree with data on the production of neutral pions and kaons, if one makes the natural assumption that the respective fragmentation functions are related to the charged counterparts bySU(2) symmetry. We also list simple parameterizations of thex andQ ² dependence of our results, which may be implemented conveniently in applications.Supported by Bundesministerium für Forschung und Technologie, Bonn, Germany, under Contract 05 6 HH 93P (5), and by EEC ProgramHuman Capital and Mobility through NetworkPhysics at High Energy Colliders under Contract CHRX-CT93-0357 (DG12 COMA)     

The Ginzburg-Landau approach to oscillatory media

Close to a supercritical Hopf bifurcation, oscillatory media may be described, by the complex Ginzburg-Landau equation. The most important spatiotemporal behaviors associated with this dynamics are reviewed here. It is shown, on a few concrete examples, how real chemical oscillators may be described by this equation, and how its coefficients may be obtained from the experimental data. Furthermore, the effect of natural forcings, induced by the experimental realization of chemical oscillators in batch reactors, may also be studied in the framework of complex Ginzburg-Landau equations and its associated phase dynamics. We show, in particular, how such forcings may locally transform oscillatory media into excitable ones and trigger the formation of complex spatiotemporal patterns.     

Large logarithm behaviour ofe + e − jet cross sections and event shape distributions inO(α s 2 )

We have calculated the leading and next-to-leading logarithm coefficients ofO(α _s ² )e ⁺ e ^? annihilation jet cross sections, thrust distribution and energy-energy correlation in the two-jet limit when the jet resolution and the event shape variables vanish. We have compared our results with expectations based on leading logarithm approximations used to resum the pertubative cross sections where this is possible. There is good agreement for the leading and next-to-leading coefficients of jet cross sections in the Durham scheme. Also for the thrust distribution and energy-energy correlation we find results which are consistent with the leading logarithm predictions.     

The flame photometric determination of calcium in phosphate,carbonate, and silicate rocks

A flame photometric method of determining calcium in phosphate, carbonate, and silicate locks has been developed Aluminum and phosphate interference was overcome by the addition of a large excess of magnesium. The method is rapid and suitable for routine analysis Results obtained are within ± 2% of the calcium oxide content.