（NPX2）3（X=F,Cl,Br,I）的几何构型和振动频率的MNDO研究

运用ＭＮＤＯ方法对标题化合物的几何构型和振动频率进行了理论计算，计算出来的结构参数与晶体Ｘ－射线实验数据一致；计算出来的捱劝频率与红外和拉曼光谱基本一致，最后，计算得出目前在实验上尚未报道的（ＮＰＩ２）３的上述两个方面的理论数据。     

甲烷与水分子氢键相互作用的理论研究

使用Gaussioan94程序包，在B3LYP／6—311G**基组水平上，对甲烷(CH4)与水分子(H2O)之间的所有相互作用方式进行优化．通过电子布居分析，发现在电子给予体O原子和电子接受体H原子间存在氢键，氢键的键长约为0．2574nm．振动模式分析表明，只有一种加合物是稳定的，势能面也证实了这一点．     

The v-v energy transfer of highly vibrationally excited states (I)

The relaxation of the highly vibrationally excited CO (v = 1–8) by CO₂ is studied by timeresolved Fourier transform infrared emission spectroscopy (TR FTIR). 193 nm laser photolysis of the mixture of CHBr₃ with O₂ generates the highly vibrationally excited CO(v) molecules. TR FTIR records the intense infrared emission of CO(v→v-1). The vibrational populations of each level of CO(v) have been determined by the method of spectral simulation. Based on the evolution of the time resolved populations and the differential method, 8 energy transfer rate constants of CO(v = 1–8) to CO₂ molecules areobtained: (5.7±0.1), (5.9±0.1), (5.2±0.2), (3.4±0.2), (2.4±0.3), (2.2±0.4), (2.0±0.4) and (1.8±0.6) (10¹⁴ cm³ · molecule⁻¹ · s⁻¹), respectively. A two-channel energy transfer model can explain the feature of the quenching of CO(v) by CO². For the lower vibrational states of CO, the vibrational energy transfers preferentially to the u³ mode of CO² For the higher levels, the major quenching channel changes to the vibrational energy exchange between CO(v→v-1) and the u¹ mode of CO².     

The v-v energy transfer of highly vibrationally excited states (II)

The vibrational energy transfer from highly vibrationally excited CO to H₂O molecules is studied by time-resolved Fourier transform infrared emission spectroscopy (TR FTIR). Following the 193 nm laser photolysis of CHBr₃ and O₂ the secondary reactions generate CO(v). The infrared emission of CO(v → v−1) is detected by TR FTIR. The excitation of H₂O molecules is not observed. By the method of the spectral simulation and the differential technique, 8 rate constants for CO(v)/H₂O system are obtained: (1.7 ±0.1), (3.4 ±0.2), (6.2 ±0.4), (8.0 ±1.0), (9.0 ±2.0), (12 ±3), (16 ±4) and (18 ±7) (10¹³cm³ · molecule^-1· s^-1). At least two reasons lead to the efficient energy transfer. One is the contributions of the rotational energy to the vibational energy defect and the other is the result of the complex collision. With the SSH andab initio calculations, the quenching mechanism of CO(v) by H₂O is suggested.     

[Zn(C4H13N3)2][B5O6(OH)4]2的水热合成、晶体结构和振动光谱

通过水热法合成了无机-有机杂化硼酸盐[Zn(C4H13N3)2][B5O6(OH)4]2,并通过红外与拉曼光谱分析以及元素分析对化合物进行了表征.X射线单晶结构分析结果表明,晶体属于单斜晶系,P2(1)/c空间群,晶胞参数:a=0.856 96(14)nm,b=1.178 07(19)nm,c=1.454 2(2)nm,α=90°,β=91.260(2)°,γ=90°,Z=2,V=1.467 7(4)nm3,Dc=1.602 g/cm3.五硼酸根阴离子[B5O6(OH)4]-之间通过氢键相互连接形成三维的框架结构,沿着a轴和c轴的方向存在大的孔洞,模板剂[Zn(C4H13N3)2]2 阳离子镶嵌在这些孔洞中.     

地铁振动荷载作用下饱和软粘土性状微观研究

位于或穿越饱和软粘土层中的地铁隧道在运营之后，沿轴线产生较大的沉降量，很大程度上与饱和软粘土在地铁振动荷载作用下土体微观结构的变形和破坏、发生残余变形有关．通过扫描电镜试验对饱和软粘土颗粒的微观性状进行了研究，从土的微结构基本单元的形状和大小、基本单元体的接触状态、基本单元体问的联结形式、孔隙的形状和大小以及土体变形3个阶段的力学特性等方面进行较深入的研究．另外，将原状土和循环三轴试验破坏后两种状态的土样作了对比，从微观的角度解释了土体的变形机理．研究成果对有效控制、避免或减轻隧道经过地区地面沉降灾害的发生，指导地铁工程的设计、施工以及地铁运行后沉降的预测评价和防治等提供了有价值的参考．     

Theoretical Studies of Thermodynamic Properties of Clusters

正As an extension of our earlier study on the structural properties of the clusters,a recently developed method to calculate the low-temperature vibrational heat capacities of clusters shall be presented.Subsequently,it shall be applied to Aun,Nan,Sin,Gen,and SinGen clusters.Our approach does not attempt to identify phase transitions but focuses on the low temperature behaviour,we find that the vibrational heat capacity of the clusters is strongly     

扩散方程的具有振动边值的Dirichlet问题

令(D)表示d 1维欧氏空间Rd的有界子集.利用概率方法和时空布朗运动,对(D)上如下扩散方程1/2△u(x(t)) q(x(t))u(x(t))=()/()u(x(t)),x(t)∈(D)的随机Dirichlet问题进行了推广,其中q是给定的定义在(D)上的有界H(o)lder连续函数.证明了上述扩散方程具有振动边值的Dirichlet问题的存在性.     

多点损伤梁的波传播与振动功率流特性

基于结构噪声的观点研究了在集中力作用下多点损伤梁的波传播与振动功率流特性．采用局部转动弹簧来模拟梁中的损伤,利用断裂力学的有关理论得到局部弹簧的转动刚度。分析得到了两点损伤梁的弯曲波运动及振动功率流的输入和传播．讨论了振动功率流与损伤位置及其深度的关系,结果表明多点损伤梁中的振动功率流与各损伤点的位置以及其特征尺寸是相关联的．