X…Y(X=LiF，NH3，H20;Y=HF，LiF) 复合物中锉键、氢键的理论计算

在CCSD(T)/cc-pVTZ水平下,对X...Y(X=LiF,NH3,H2O; Y=HF,LiF)复合物的9个结构进行几何构型优化和红外振动频率计算根据定域化分子轨道、原子自然电荷、Wiberg键级的分析表明HFLiF分子中的H-F键是共价键,而Li-F键则为离子键而非共价键H3N...Y (Y=HF,LiF),H2O...Y (Y=HF,LiF)中的氢键或铿键源于静电相互作用,并非共用电子的共价键结合能的计算表明:与HF相比,LiF与X (X=LiF,H2O,NH3)的结合能更高;结合能从高到低依次为LiF gt; NH3 gt;H2O红外振动频率分析表明HF与NH3,H2O形成红移氢键,即H-F键长增加,相应的H-F伸缩振动频率降低H3N...LiF的Li-F键键长增加同时伸缩振动频率减少而LiF与H2O形成铿键后,键长增加0.001 6nm,而Li-F的伸缩振动频率反而增加了2c;m,即蓝移铿键.     

关于一个参量化的全平面Hilbert积分不等式

探讨了一个新的参量化的全平面Hobert积分不等式:建立2个权函数,运用带权的Holder不等式,应用实分析技巧,引入非零的独立参量以及满足关系参数,得到一个新的全平面非齐次核的具有最佳常数因子K(O)且含中间变量的Hilbert型积分不等式及其等价式和特殊参数下的齐次与非齐次核不等式     

富勒烯C60-多芳胺类吡咯烷衍生物的合成及其理论研究

用1,3-偶极环加成反应对富勒烯C60与多芳胺化合物的选择性加成反应进行了研究,在不同条件下获得了单加成和三加成产物,发现可以用HPLC(高效液相色谱)以V(甲苯)∶V(甲醇)=1∶1为流动相对其进行分离. 并且利用半经验AM1理论方法研究了C60吡咯烷衍生物的优化构型,结果表明,目标分子的前沿轨道主要由C60部分决定,C60母体与有机功能化基团之间存在较强的分子内电荷转移,C60部分是电子受体,吡咯环部分为电子给体.     

储能自发光涂料的研制及性能

采用燃烧法制备了长余辉稀土发光材料SrAl2O4:Eu2+,Dy3+.以有机硅-硅溶胶改性丙烯酸树脂为基料,添加适当的发光粉及助剂研制出一种新型长余辉发光涂料,确定了该涂料的最佳配方,测定了发光涂料的各种性能,探讨了影响发光涂料性能的各种因素.     

医药中间体6-氨基胡椒醛的合成

以胡椒醛为原料，用不同的实验条件探索胡椒醛的硝化和还原，从而得出产率高标量化合物的医药中间体。     

Land cover classification of remotely sensed image with hierarchical iterative method

Land cover classification is one of the most wide ly used applications of remote sensing. The use ofmultitemporal remote sensing data in land cover clas sification is one of the effective methods of obtainingaccurate land cover/land use data. For a particularimage, different land cover types often show a similarspectral response and are difficult to separate. Theadvantage of using multitemporal data is that differentvegetation types show different spectral characteristicsin…     

Constructing a quasi-Legendre basis based on the C-Bézier basis

Inmostcomputeraideddesign(CAD)andcom puteraidedgeometricdesign(CAGD)systems,the BernsteinpolynomialsrepresentationofB啨ziercurves andsurfaceshasbeenastandard.Legendrepolynomi alshavesomeremarkableproperties.Firstly,Legen drepolynomialsconstituteanorthogonalbasisandthe degreeoftheLegendrebasisfunctionsgraduallyin creases,whichallowsthecoefficientsoftheapproxi mationtobedetermineddirectlywithoutneedingto solvealinearsysteminmanygeometricoperations whereapproximationisinvolved.Forexample,Lie…     

Atomic-scale computer simulation for early precipitation process of Ni_(75) Al_x V_(25-x) alloy with intermediate Al composition

SincethepublicationoftheclassicalworkofChan[1] andHilliard[2 ] ,therehavebeenextensiveex perimentalandtheoreticalstudiesonthethermody namicsandkineticsofprecipitation process .Recentresearchworkhasbeenconcentratedoncomputersimulation ,mostofwhichwerereviewedbyChen[3] .Mostcomputersimulationswerecarriedoutinbinarysystems[4— 8] .However ,theternaryormulti compo sitionsystemsaremoreimportantinindustries .MechanicalpropertiesofNi Albasedsuperalloyscanbestronglyaffectedbythemorphology ,distribu …