4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙分子特性的预测研究

利用Gaussian98程序,采用密度泛涵方法(B3LYP/6-31G)对4-(二甲胺基)苯甲醛缩-2,4-二硝基苯腙化合物的晶体结构进行了量化计算,利用相关参数推测了它的分子特性,结果表明,该化合物的分子结构为一大平面结构,难与金属形成配合物.     

A method for calculating invariant subspaces of symmetric hyperbolic equations

An algorithm is constructed for calculating invariant subspaces of symmetric hyperbolic systems arising in electromagnetic, acoustic, and elasticity problems. Discrete approximations are calculated for subspaces that correspond to minimal eigenvalues and smooth eigenfunctions. Difficulties related to the presence of an infinite-dimensional kernel in the differential operator are successfully handled. The efficiency of the algorithm is demonstrated using acoustics equations.     

What Is Its Real Existing Form?——Theoretical and Experimental Studies on 2-Mercaptobenzothiazole

1 INTRODUCTION The study of heterocyclic molecules with aroma- tic rings and their absorptions on metals is of con- siderable importance from both theoretical and te- chnological points of view. These molecules are in- teresting because of their applications as corrosion inhibitors and flotation collectors, and their abilities to form self-assembly layers[1]. 2-Mercaptobenzo- thiazole (C7H5NS2, in the following MBT) is an important heterocyclic molecule, which can be used as corrosion …     

关于振动模态参数识别的注记

回顾了关于整体拟合的分母多项式系数的争议,论证了Richardson文献中所提供的参数精度不高的原因并非源于Richardson的错误.指出一个经典考核算例的仿真传递函数生成公式不同于复模态理论提供的公式,讨论了两者之间的关系.表1,参9.     

潮流计算中的数学方法——牛顿—拉夫逊法

本文介绍了一种解非线性代数方程组的数学方法——牛顿-拉夫逊法,并将其应用于电力系统潮流计算中。采用本文方法的计算结果表明该教学方法在电力系统潮流问题中是收敛的;同时计算结果与电力专业软件的计算结果保持了一致,从而验证了结果的正确性。     

漳州某基坑抽水引起地面沉降的初探

由于基坑快速抽水导致基坑周边地面沉降。通过对场地因抽水引起地面沉降的计算和试抽水等方面的前期工作,分析了因基坑降水对地面沉降的影响,并据此来调整完善基坑降水方案,取得了明显的社会和经济效益。     

类铍离子低激发态等电子系列的能量、精细结构和超精细结构

采用多组态相互作用方法及Rayleigh-Ritz 变分方法，并考虑相对论修正和质量极化效应，获得了类铍离子等电子系列（Z=4-10）低激发态1s²2p2p ¹D^e和1s²2p3p ³P^e的相对论能量。同时还计算了精细结构和超精细结构。计算结果与其他理论和实验符合的很好。     

Calculation of Normal Vibrations of Chlorin by the Method of Density Functionals

Using the DFT/B3LYP method with a 6-31G(d) basis set, the structure, normal vibration frequencies, and the absolute band intensities in the IR spectra of the chlorin molecule and its four symmetric isotopomers have been calculated. Scaling of the force field by the Pulay method in independent and natural coordinates has been carried out. A method for obtaining effective force fields without using experimental data on the fundamental vibration frequencies is proposed. By comparing the vibration modes and constructing special matrices, complete assignment of the fundamental frequencies of porphin and chlorin has been carried out. It has been shown that the majority of porphin macroring vibrations upon pyrrolenine ring hydrogenation are frequency-characteristic and only 12 vibrations change considerably. A frequency correlation with regard for the mode transition between chlorin and all its isotopomers under consideration has been established. Comparative analysis of the force fields of porphin and chlorin in dependent natural coordinates has revealed the unique nonlocal character of the change in force constants of the macroring upon hydrogenation of one pyrrolenine ring. Modeling of the IR spectra of chlorin and its isotopomers has been performed. Assignment and interpretation of the normal vibrations of the molecules under consideration have been carried out.     

Kinetic Parameters of Ion-Exchange Membrane in Amino Acid Solutions

Kinetic parameters of amino acid cations in an MK-40 ion-exchange membrane are calculated from the conductivity data. A theoretical quantum-chemical analysis of experimental activation energies for conduction suggests a mechanism of elementary act of transport of amino acid cations in the membrane.     

SrFCl:Eu~(2+)晶体的电子自旋共振谱研究

用程序降温法生长了SrFCl:Eu~(2+)晶体,并测量了它的电子自旋共振谱。应用最小二乘法拟合技术对g因子及自旋哈密顿参数进行了精确拟合。报道了各向异性的g因子及有关自旋哈密顿参量。发现并归属了Eu~(2+)的高阶禁阻跃迁。