Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl2, Br2, and BrCl

The mechanisms of the SH (SD) radicals with Cl2 (R1), Br2 (R2), and BrCl (R3) are investigated theoretically, and the rate constants are calculated using a dual-level direct dynamics method. The optimized geometries and frequencies of the stationary points are calculated at the MP2/6-311G(d,p) and MPW1K/6-311G(d,p) levels. Higher-level energies are obtained at the approximate QCISD(T)/6-311++G(3df, 2pd) level using the MP2 geometries as well as by the multicoefficient correlation method based on QCISD (MC-QCISD) using the MPW1K geometries. Complexes with energies less than those of the reactants or products are located at the entrance or the exit channels of these reactions, which indicate that the reactions may proceed via an indirect mechanism. The enthalpies of formation for the species XSH/XSD (X = Cl and Br) are evaluated using hydrogenation working reactions method. By canonical variational transition-state theory (CVT), the rate constants of SH and SD radicals with Cl2, Br2, and BrCl are calculated over a wide temperature range of 200-2000 K at the a-QCISD(T)/6-311++G(3df, 2pd)//MP2/6-311G(d, p) level. Good agreement between the calculated and experimental rate constants is obtained in the measured temperature range. Our calculations show that for SH (SD) + BrCl reaction bromine abstraction (R3a or R3a') leading to the formation of BrSH (BrSD) + Cl in a barrierless process dominants the reaction with the branching ratios for channels 3a and 3a' of 99% at 298 K, which is quite different from the experimental result of k3a'/k3' = 54 +/- 10%. Negative activation energies are found at the higher level for the SH + Br2 and SH + BrCl (Br-abstraction) reactions; as a result, the rate constants show a slightly negative temperature dependence, which is consistent with the determination in the literature. The kinetic isotope effects for the three reactions are "inverse". The values of kH/kD are 0.88, 0.91, and 0.69 at room temperature, respectively, and they increase as the temperature increases.     

基于模糊C均值聚类的二维直流电阻率与射频大地电磁联合反演

为结合直流电阻率（direct current resistivity, DCR）与射频大地电磁（radio-magnetotelluric, RMT）法反演优势,开展了二维DCR与RMT数据联合反演研究。在经典最小结构模型正则化的基础上,采用平衡算子调节两个数据间的权重,引入模糊C均值（fuzzy C-means, FCM）聚类对电阻率模型进行约束,根据数据均方根误差自动调整FCM聚类项的权重,提高了联合反演效果。通过单独反演与联合反演结果的对比,分析了两种方法的反演能力,总结了联合反演的优势。模型试算表明,DCR与RMT数据联合反演得到的电阻率模型较单独反演更接近实际模型,FCM聚类约束的应用可进一步提高联合反演的效果。     

上海市集成电路及机电一体化产品的比较优势研究

本文用一种“节汇成本比较”的方法,对上海市集成电路及机电一体化产品的比较优势进行调查研究,提出了上海市在这两个产品领域发展重点的建议。     

Curvature and finite domination

Upper bounds obtained by Gromov on the Betti numbers of certain closed Riemannian manifolds are shown to be upper bounds on the minimum number of cells in --spaces dominating such manifolds.

     

Bernstein多项式导数的整体收敛速度

研究Ｂｅｒｎｓｔｅｉｎ多项式的导数对可导函数的整体逼近,利用Ｋ－泛函和光滑模的方法,建立了同时逼近的正定理和逆定理     

加热速度对煤的气化反应性的影响

实验室条件下考察了五种不同类型的煤经不同加热速度处理后,煤中碳对ＣＯ２化学反应性及单位质量碳的气化反应速度常数－－特殊反应速度常数的变化规律。研究结果表明：适于直接还原回转窑窑头喷煤用的高挥发分煤,经不同加热速度处理后煤中碳对ＣＯ２化学反应性和特殊反应速度常数发生明显变化,随加热速度增大而明显增大,这一研究结果为直接还原回转窑窑头喷煤强化还原的机理研究提供了依据。     

扩频系统中自动频率校正单元的设计与实现

针对ＩＳ－９５码分多址蜂窝通信系统标准,给出了一种在从导引信道上提取信道参数并同时获取对载频频差的估计方案,给出了自动频率校正环路的设计方案,及其ＦＰＧＡ实现。该方案简单可行,硬件资源消耗少,且能明显改善移动台接收机的性能。     

外源基因（bar）在转基因燕麦（AvenasativaL.）后代中的遗传与表达

通过微弹轰击获得的含有ｂａｒ基因的转基因燕麦植株自交产生转基因后代。利用ＰＣＲ方法检测ｂａｒ基因在后代中的传递情况。     

电动势负反馈直流调速系统研究

在分析了电压负反馈直流调速系统的优缺点基础上,本文提出了电动势负反馈调速方法,并给出了该方法的系统图、框图和静特性。对电动势负反馈双直流电动机调速系统也进行了探讨。文中还对电动势负反馈直流调速系统的优缺点和应用范围加以了分析。     

DIRECT SOMATIC EMBRYOGENESIS AND PLANT REGENERATION FROM PROTOPLAST-DERIVED CELLS OF WHEAT (Triticum aestivum L.)

Protoplasts were isolated from embryogenic calli derived from immature embryos ofwheat (Triticum aestivum L. cv. Jinan 177). The protoplasts were cultured in NMB mediumsupplemented with 1mg/L 2,4- D and 500mg/l casein hydrolysate (CH). The regenerated cellsfrom protoplasts divided to form somatic embryos directly. The somatic embryos grown to1.5- 2 mm in size directly developed into complete plants on solid MB medium without hor-mones.