Dissociative Chemisorption of an H2（v,j） Molecule on Rigid Ni （100） Surface： Dependence on Surface Topologies and Initial Rovibrational States of the Molecules

The H2(v,j) Ni(100) collision system has been studied to understand the effects of the surface sites and initial rovibrational states of the molecule on molecule-surface interactions, by a quasiclassical molecular dynamic simulation method. Dissociative adsorption of an H2 molecule on the rigid Ni(100) surface is investigated at topologically different three sites of the surface. Interaction between the molecule and Ni surface was described by a London-Eyring-Polani-Sato (LEPS) potential. Dissociative chemisorption probabilities of the H2(v, j) molecule on various sites of the surface are presented as a function of the translation energies between 0.001-1.0eV. The probabilities obtained at each collision site have unique behaviour. At lower collision energies, indirect processes enhance the reactivity, effects of the rotational excitations and impact sites on the reactivity are more pronounced. The results are compared with the available studies. The physical mechanisms underlying the results and quantum effects are discussed.     

调节层状分子基磁体[NO2BzQ1][FeRuxFe（1-x）（ox）3]的合成与磁性研究

合成了组成不同的一类新的层状分子基磁体[NO2BzQ1][FeRuxFe(1-x)(ox)3]，并测定了它们的变温磁化率，结果显示，磁体磁性随着Ru^Ⅲ／Fe^Ⅲ比例的不同而发生变化。     

Theoretical Study on the Long-lived Complexes for the Na＋I2 Collision System

For the Na I2 collision system, theoretical study is performed on the QCISD(T) level by using ab initio method. The ab initio potential energy surfaces are got and on them the long-lived complexes are found and optimized. These results verify the crossed molecule beam experimental phenomenon and the detailed geometry structures are given for the first time. The role of the complexes in the reaction path is also described in detail.     

The First Intramolecular Charge Transfer Transition Based on 2-Ureido-4[1H]-pyrimidinone Binding Module

The first intramolecular charge transfer transition based on 2-ureido-4[1H]-pyrimidinone binding module was reported.     

工程施工中运输网络优化方案

施工工地运输方案的优化设计可以归结为 :按施工期要求设计运输线路或验证已有线路通行能力 ,计算总线路中影响提高流量的关键路段 ,取得最小费用最大流 .本文运用图论理论这一数学工具把实际问题抽象为有向网络 ,进而建立数学模型 .此方法理论上严密 ,解题步聚直观清晰 ,对水利、公路、水路、铁路等其它运输系统有普遍意义 .     

多官能团分枝状化合物的合成研究 Ⅳ.三方向醚-酰胺键型分枝状大分子的合成

本文报道三方向醚-酰胺键型多官能团分枝状大分子(Cascade)的合成.目标化合物以甘油、硝基甲烷为三方向起始核心,以从季碳原子三倍对称分散的化合物1～3为分支侧链.通过醚键进行空间延伸,以酰胺键进行分枝连接,经过一代或两代,所合成的分枝状大分子的末端官能团数是原起始核心的三倍或九倍.本文可为进一步的分枝反应提供基本的设计合成方法.     

溴分子[^2Π3／2]4d里德堡态的转动谱的计算模拟

对溴分子在６８８００－７２００ｃｍ＾－１范围内的两个被观察到的［＾２Π３／２］４ｄ偶宇称里堡态的转动光谱进行了计算模拟，确定了转动常数，并且证实了原先对实验光谱的传动结构和电子角动量的标识。     

“声表面波信道化滤波器组件”通过鉴定

由中国科学院声学研究所承担的院“八五”军工项目“声表面波信道化滤波器组件”于1996年12月在北京通过了中国科学院组织的鉴定．在现代战争中，电子对抗是一个重要的方面军．电子侦察信道化接收机是所有电子对抗系统的关键．声表面波信道化滤波器组件是由多个声表面波滤波器加上匹配网络组合起来的，有一个输人端和多个输出端．输出信号按频率分路，是信道化接收机中实现信道化功能的关键部件．声学所承担院句＼五”军工项目．研制成频率范围分别为200－350MHZ和350一5O0MHZ两种15信道的声表面波滤波器组件．配套使用时复盖带宽达到300MHZ．在研制过程中，技术上有以下突破：（）采用YllZ”LITaO；基片     

Max—min神经网络的一种有效学习算法

本文在Ａ．Ｂｌａｎｃｏ等人的算法的基础上，提出了ｍａｘ－ｍｉｎ神经网络的一种改进了的反馈学习算法，严格证明了该算法的迭代收敛性，理论分析及实例计算结果均表明，本文算法具有算法简单，收敛速度快，输出误差小等显著特点。     

分子和金表面相互作用的第一性原理研究

从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...