Schiff碱水杨醛苯甲酰腙的特性

研究了 Schiff碱水杨醛苯甲酰腙 (简称 SBH)晶体在 DMSO及其 DMSO- H2 O的混合溶剂中的红外光谱 ,通过 SBH氘代前后的 IR对比发现 ,羟基氢质子与混合溶剂 DMSO- H2 O(3∶ 1 ,V/ V)产生较大的相互作用。向溶有 SBH的 75 % DMSO- 2 5 % H2 O的溶液滴加 KOH发现 ,SBH分子上的 C O羰基基团先与 KOH作用 ,其后与 O H 羟基基团作用     

基于灰度关联分析的冬小麦叶片含水量高光谱估测

尝试应用灰色关联分析方法(GRA)分析典型的水分植被指数(WVI)和水分含量(LWC)间的关联度,然后选择对冬小麦叶片水含量敏感的指数,比较SRM-PLS(逐步回归-偏最小二乘)方法和PLS方法估算LWC的精度。首先,对冬小麦WVI与LWC进行灰色关联分析,筛选出对冬小麦LWC敏感的WVI;其次,利用筛选出的敏感WVI,分别用PLS-SRM方法和PLS两种方式估算冬小麦LWC;然后对两种方式进行比较,选择最高决定系数(R2)和最小均方根误差(RMSE)的LWC估算模型来估算冬小麦LWC。结果表明：在整个生育期用PLS和PLS-SRM方法估算LWC, R2和RMSE分别为0.605和0.575,4.75%和7.35%。研究表明：先使用GRA对WVI和LWC进行关联度分析,再用PLS或PLS-SRM方法可以提高冬小麦的LWC估算精度。     

羧甲基羟丙基纤维素溶液流变性质的研究

用旋转粘度计研究了羧甲基羟丙基纤维素(CMHPC)复合醚水溶液在25～80℃温度范围内的热稳定性,以及水溶液和盐溶液的流变性质。借助阿氏(Arrheaius)方程得到的CMHPC粘流活化能介于离子型羧甲基纤维素醚(PAC)和非离子型纤维素醚(HEC)之间。研究发现,CMHPC体系中羧甲基含量较高时流动曲线类似PAC,符合Ostwad-Der Waele幂律模型,而羟丙基含量较高时,流动曲线类似HEC,偏离幂律模型。在CMHPC水溶液中加入小分子电解质时,羧甲基受屏蔽,流变行为主要受羟丙基的影响,曲线将发生偏离。本文还考察了CMHPC溶液的抗盐能力。     

Elastic collisions of sulfur and hydrogen in their ground states at low temperatures and spectroscopic parameters of SH（X^2∏） radical

This paper constructs the interaction potential of the SH（X^2∏） radical by using the coupled-cluster singlesdoubles-approximate-triples theory combining the correlation-consistent quintuple basis set augmented with the diffuse functions, aug-cc-pV5Z, in the valence range. Employing the potential, it accurately determines the spectroscopic parameters. The present De, Re, ωe, ωeχe, ae and Be values are of 3.7767eV, 0.13424nm, 2699.846 cm^-1, 47.7055 cm^-1, 0.2639cm^-1 and 9.4414 cm^-1, respectively, which are in excellent agreement with those obtained from the measure- ments. A total of 19 vibrational states has been found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which are in good accord with the experimental results. The total and various partial-wave cross sections are computed for the elastic collisions of sulfur and hydrogen in their ground states at low temperatures when two atoms approach each other along the SH（X^2∏） potential energy curve. Over the impact energy range from 1.0×10^-11 to 1.0×10^-4 a.u., eight shape resonances have been found in the total elastic cross sections. For each shape resonance, the resonant energy is accurately calculated. Careful investigations have pointed out that these resonances result from the 1 = 0, 1, 2, 3, 4, 6, 7, 8 partial-wave contributions.     

Li2、LiH的激发态和Li2H的基态结构与势能函数

使用“对称性匹配簇-组态相互作用”方法,对Li2分子三重态的第一激发态、LiH分子的基态、单重态的第一和第二激发态的几何构型与谐振频率进行了优化计算.利用“群操作求和”方法分别对这4个态进行单点能扫描计算,并拟合出了相应各态的Murrell-Sorbie势能函数.使用多种方法对Li2H分子的基态结构进行优化,并用优选出的密度泛函(B3P86)方法对该分子进行了进一步的频率计算.结果发现Li2H分子的基态稳态结构为C2v构型,在此基础上用多体项展式理论导出了它的解析势能函数,其等值势能图准确再现了Li2H分子的结构特征和离解能.首次报导了该分子对称伸缩振动等值势能图中存在的两个对称鞍点,对应于反应LiH Li→Li2H,活化能大约为18.7×4.184 KJ/mol.     

Total cross sections for electrons scattering from simple molecules containing the larger atom sulfur at 30-5000eV

A complex optical model potential modified by the concept of bonded atom, which takes into consideration the overlapping effect of electron clouds, is employed to calculate the total cross sections for electrons scattering from simple molecules （SO2, H2S, OCS, CS2 and SO3） containing the larger atom, sulfur, at 30-5000eV by using the additivity rule model at Hartree-Fock level. The quantitative molecular total cross section results are compared with those obtained in experiments and other calculations wherever available, and good agreement is obtained. It is shown that the additivity rule model together with the complex optical model potential modified by the concept of bonded atom can give the results closer to the experiments than the one unmodified by it. So, the introduction of bonded-atom concept in complex optical model potential betters the accuracy of the total cross section calculations of electrons from the molecules containing the larger atom, sulfur.     

探测器本身的辐射对实时测温系统测温精度的影响及其抑制

在介绍一种采用钽酸锂热释电探测器实现的实时测温系统的基础上，着重讨论了探测器系统本身的辐射对该系统测温精度的影响．提出了抑制探测器系统本身的辐射对该系统测温精度影响的三条措施：一是对探测器进行水冷；二是采用一带宽为150nm的窄带干涉滤光片；三是进行电气补偿并进行了一些必要的分析与讨论．同时实验也表明，在采取上述抗干扰措施后，在要求的测温范围400℃～1200℃内，测温精度符合设计要求．     

红外警戒与红外对抗系统述评

讨论红外警戒及红外对抗系统的现状，介绍几种典型的红外警戒与红外对抗系统，对红外警戒与红外对抗系统今后的发展趋势作了展望。     

[0001]取向六角晶界结构特征分析

通过分子动力学计算，得到了所有∑＜５０和两个具有代表性的∑＜５０沿［０００１］了向ｈ．ｃ．ｐ．Ｔｉ中的晶界结构。在所有对应最低能量的组态结构中，界面都是由完好区和具有一定几何构型的位借核所构成，位借核对应的几何单元只有两种型态，一种是四面体结构，另一种是三个并联的四面体，分别被定义为Ｔ单元和Ａ单元。     

CAD与VR技术在摩托车工业设计中的具体应用

CAD、VR与工业设计的关系 CAD(计算机辅助设计)技术自60年代出现以来,在漫长的历程中,它已得到不断完善,其功能日益强大。无论国外还是国内,采用CAD技术对于提高产品设计质量、设计效率和降低生产成本等诸方面的优越性已是不容争议的事实。在国家“九五”科技计划中已将CAD列入各行业普及应用、推广的重点项目。 VR(虚拟现实)技术是80年代