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.     

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。     

汽车拖拉机转向机构的优化设计

本文提出用一种新的时间离散化方法对汽车拖拉机的转向机构进行优化设计．该离散化方法是按被实现函数变化率的大小划分时间单元，在被实现函数变化率较大的区域，分点较密；在率化率较小的区域，分点较稀．笔者还分别用等间距的时间离散化及切比雪夫时间离散化方法，对同一机构使用同一种优化方法进行了优化设计，并将三种计算结果进行了比较．结果表明，笔者提出的方法，没有增加计算工作量，而能提高计算精度．     

Principle of Mangling Correction of Plate-welding Section Steel and its Application

Thanks to the fantastic development of power, transportation, chemical engineering, architecture and other fields, there has been an increasing demand for new type of section steel with large sections used for construction frame, such as type-H, type-T, and type-C section steel. New types of section steel usually are long and with large cross section. Therefore, for the sake of the cost, steel plate welding structure is used home and abroad. During the welding process, welding distortion seems unavoidable. ...     

一种新的保费定价原理及其性质

K—阶均值保费定价原理具有成比例性、次可加性、保持随机序等等性质,揭示出它与较为熟悉的几种保费定价原理之间的联系。     

精馏塔理论塔板数计算方法的评述及其新的简捷算法——图算法

化学工程中精馏塔的理论塔板数N是塔器设计的一个重要数据。它与最小回流比R_m、回流比R及最小理论塔板数N_m间具有一个复杂的函数关系,故其计算是相当麻烦的。本文对现有的各种较为简捷的算法进行了评述,并提出了一种极为简捷的算法——图算法。利用此法,无需进行数值计算,只用两条直线即可简捷地求出准确的结果。     

砖混结构砌体工程量的统筹计算法

以砌体结构为例，阐明在工程量计算中应正确应用统筹法，并得出了砌体工程量计算的统筹公式。     

Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.