Dual‐level direct dynamics study on the reactions of SH (SD) with F2

The dual‐level direct dynamics study is carried out in the reactions of SH (SD) + F₂, and enthalpies of formation for the species FSH (FSD) are evaluated using isodesmic reactions. Furthermore, the dynamics calculations are performed using the variational transition‐state theory (VTST) with interpolated single‐point energies (ISPE) method at the approximate QCISD(T)/6‐311++G(3df, 2pd)//MPW1K/6‐311G(d, p) level. Over the temperature range of 200–2000 K, theoretical rate constants evaluated using canonical variational transition state theory (CVT) are in good agreement with the available experimental values. The kinetic isotope effects for the title reactions are not obvious. © 2005 Wiley Periodicals, Inc. Int J Chem Kinet 37: 710–716, 2005     

铍试剂Ⅱ—CPB三元络合物分光光度法测定镁

建立了一种以铍试剂Ⅱ为显色剂，在氨性介质中加入表面活性剂，并加入动物胶作为稳定剂，与镁形成三元络合物，用分光光度法测定镁的方法。对测定波长、显色时间及各种组分的用量进行了考察，选择了最佳的实验条件，并进行了回收率实验。     

Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide

The singlet potential energy surface of the [CFNO₂] system is investigated at the B3LYP and CCSD(T) (single‐point) levels to explore the possible reaction mechanism of CF radical with NO₂. The top attack of C‐atom of CF radical at the N‐atom of NO₂ molecule first forms the adduct isomer FCNO₂ 1 followed by oxygen‐shift to give trans‐OC(F)NO 2 and then to cis‐OC(F)NO 3 . Subsequently, the most favorable channel is a direct dissociation of 2 and 3 to product P₁ FCO+NO. The second and third less favorable channels are direct dissociation of 3 to product P₂ FNO+CO and isomerization of 3 to a complex NOF?CO 4 , which can easily dissociate to product P₃ FON+CO, respectively. The large exothermicity released in these processes further drives most of the three products P₁ , P₂ , and P₃ to take secondary dissociation to the final product P₁₂ F+CO+NO. Another energetically allowed channel is formation of product P₄ ¹NF+CO₂, yet it is much less competitive than P₁ , P₂ , P₃ , and P₁₂ . The present calculations can well interpret one recent experimental fact that the title reaction is quite fast yet still much slower than the analogous reaction CH+NO₂. Also, the results presented in this article may be useful for future product distribution analysis of the title reaction as well as for the analogous CCl and CBr reactions. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1907–1919, 2001     

群组AHP中区间判断矩阵的一致性研究

对群组AHP中区间判断矩阵的一致性进行了研究，论证了在对同一决策问题的S个区间判断矩阵是一致性可接受的情况下，它们的加权算术平均综合区间判断矩阵也是一致性可接受的，从而为群组AHP的广泛应用提供了一个理论依据。     

A New Type of Polymer-Supported Metallocene Catalyst for Ethylene Polymerization

Although homogeneous metallocene catalysts show some specific characteristics, such as single site, extremely high catalytic activity, high ability to incorporate monomers, narrow molecular weight and comonomer distribution, and excellent control of stereoregularity, but they also suffer some drawbacks, a very large amount of MAO requirement, inability to be used in slurry or gas phase processes, and poor control of polymer morphology. Therefore, it is necessary to modify the catalysts for the…     

金属铜与聚苯酰亚胺表面相互作用的理论模拟

利用分子力学模拟研究了单层金属铜在三层聚苯酰亚胺（PMDA-ODA）表面模型上的静态行为。结果单层铜在PMDA-ODA表面上形成了聚集体。分析表明铜原子之间的内聚能大于铜与PMDA-ODA表面之间的着附能。在内聚能中范德华力起重要作用，而在着附能中静电作用的决定因素。通过分析子动力学模拟研究了温度对铜与PMDA-ODA表面相互作用的影响。     

泛函极小与非线性椭圆方程解的局部正则性

利用Giaquinta和Giusti的嵌入不等式和Sobolev空间方法,证明了在更一般条件下的变分问题中的泛函极小与非线性椭圆方程弱解的局部正则性.     

Gd_2O_3∶(Ce~(3+),Eu~(3+))微晶中稀土离子间的级联能量传递

本文报道了纳米Gd2 O3∶(Ce3+ ,Eu3 + )的紫外与真空紫外 (UV VUV)激发谱及其选择激发下的荧光光谱。这些光谱实验表明 ,除了Gd2 O3 基质与Ce3+ ,Eu3 + 离子之间的能量传递外 ,还存在着Gd3+ 与Ce3 + 、Eu3 +间的能量传递 ,即存在Gd3+ →Ce3+ →Eu3 + 三种稀土离子间的级联传递