Recently, it is important of the pollution of atmospheric. We studied the electronic structure and reaction of gaseous XN and XNCO(X=F. Cl. Br. I), first got the PES of those species, then calculation some chracter of theirs by quantum chemistry theorem.
大气污染问题是近年来各界都很关心的热点问题，我们对一系列气态小分子NX(X=F，Cl，Br，Ⅰ)及XNCO(X=F，Cl，Br，Ⅰ)的电子结构和相关反应进行研究，利用紫外光电子能谱仪探测到其谱图，再结合量子化学计算方法对这几种化合物的性质进行计算。
Power control of electronic controlled engine is basing on the fuel quantity value calculation and the crank`s angle setting.
电控发动机的动力控制依靠电控单元对燃油量的计算和对曲轴转角的设定。
Due to the development of electronic computers, Analysis of the structure can be simplified plane over to a more precise calculation of three-dimensional space. For ultra-high frequency static set the structure, not only can greatly accelerate the speed, and may perform complex structure of the optimal design.
由于电子计算机的发展，结构的受力分析可有简化的平面问题过度到较为精确的空间立体计算，对于超静定次数很高的结构，不但能大大加快计算速度，并且可能进行复杂结构的优化设计。
The course mainly talks about the characters and parameters of semiconductors, and the basic principle, analysis method, calculation method of analog electronic circuits.
主要研究半导体器件的性能、参数，模拟电子线路的基本原理、分析方法及其计算。
Computer -- electronic device for storing and analysing information fed into it, making calculation, etc.
电脑 --用于储存、分析和预算资料的电子仪器
Dyes; thiazole; synthesis; molecular orbit; calculation; electronic absorption spectra; disperse dyes; azo dyes; hetcrocyclic dyes
染料；噻唑；合成；分子轨道；计算；电子光谱；分散染料；杂环染料；偶氮染料
When it is applied in the circulation of market, the enterprises need to largely reduce their cost of management, which includes cyber artificial intelligence system, numeral Boolean calculation, electronic property tags and dynamic product standard.
将这套技术运用于商业化运作的时候，企业就需要大幅度降低运营成本的手段——网上智能系统、数字逻辑运算法、电子性状标签和动态产品标准。
By using AM1 semiempirical quantum calculation method, the structures and electronic properties of N-methyl- pyrrolo[3, 4]C60 and N-methyl-2-(2'-dimethylaniline- substituted dithienylen-thylene)- pyrrolo[3, 4]C60 have been studied.
利用半经验AM1量子化学方法研究了N－甲基－吡咯烷并[3，4]C60及其噻吩取代衍生物的几何结构。
Sphaeroides have been investigated by using TDDFT method in chapterfour. The effects of the interactions of pigment-pigment on the electronic excitation alsohave been examined. The calculation results show that the interactions ofpigment-pigment play an important role in reasonably assigning the UV/Vis spectra andcircular dichroism spectra of PSRC from Rps.
TDDFT的计算结果对紫细菌光合反应中心的P发色团被氧化后的实验CD光谱的合理解释表明：色素分子之间的相互作用不可忽视，只基于单个色素分子的理论计算进行光谱归属是不合理的。
The equation can be applicable to non-sine wave excitation using weighted value for dB/dt. The formula to calculate core loss under power electronic switch-mode excitation was constructed. And it was forwarded that this can be made equivalent measurement and calculation using sine wave with equivalent frequency and amplitude.
推导了工作在电力电子开关状态下的铁心损耗计算关系式，提出可以通过利用具有等效频率和等效幅值的正弦电压，来对电力电子开关状态下的铁心损耗进行等效测量和计算，从而弥补了工程上损耗数据缺乏的不足。
According to the theory of the casting burden calculation, the electronic forms is set up in this paper.
根据铸造熔炼配料计算的理论，建立了一种电子表格。
This article introduces the reader to the electronic frequency divider of the two - principles calculation and production.
本文向读者介绍电子分频器二分频的原理计算和制作。
With quantum chemical calculation, all the information about electronic and spatial structures of specific compounds can be obtained, including molecular orbital energy level, atomic charge density, polarizability, and electrostatic charge of molecules.
通过对化合物进行量子化学计算，可以获得有关分子的电子结构和立体结构信息，如分子轨道能级、原子的电荷密度、极化率以及分子的静电荷等。
The INDO Method Applicable to the Electronic Structure Calculation of Lanthanide Compounds I.
适用于计算镧系元素化合物电子结构的INDO方法Ⅰ。
The electronic states and dissociation limits of the electronic ground states of AlN, GaN and InN are correctly determined based on group theory and atomic and molecular reaction statics. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from calculation results. The spectroscopic data of each state is calculated through the relationship between analytical potential energy function and spectroscopic data, and compared with the experimental data.
根据原子分子反应静力学原理，导出了AlN，GaN 和 InN分子的合理离解极限，利用Murrell-Sorbie势能函数和从头算结果得到基态相应的解析势能函数并由光谱数据和解析势能函数的关系计算了基态的光谱数据，计算结果与实验数据符合得相当好。
Rough set method has a strong power in the deduction of data attributes, but is not good enough at weight-making. Entropy method has ready-for-use calculation techniques and the evaluation results can be easily accessed by using electronic software. Errors can also be easily estimated and accuracy of evaluation results can be sized-up. The shortage of entropy method is that it makes no indicator deduction.
粗糙集法在指标属性约减方面具有较强的功能，但在指标赋权方面尚不够成熟；熵权法的计算技术较为成熟，利用电子化的计算可以方便地得到客观的评价结果，并容易估计出评价结果的准确程度及误差大小，但它的缺陷在于对给出的指标没有进行有效的删减。
Electronic map of MapInfo is introduced into the environment of object oriented by the use of Map X 4.0 module. The operations such as dynamic add, delete and edit of objects can be done real-time dynamically by operators in the environment of object oriented on the present diagram of polder region. At the same time, the spatial-data and attribute-data of irrigation district are managed separately. The spatial-data is used by the file system, whereas, the attribute-data exist in the relevent database. The figures and database are related through the only ID number in order to realize two-way inquiry, so that, the polder region river system planning data are collected automatically. Moreover, this system make the great use of GIS advantage in storing and annalising data to automatically organize files needed in river network calculation, adopt one-dimensional unsteady flow model, so as to lay out height of river levee.
把GIS技术引入水系规划，通过MapX4.0组件把MapInfo电子地图调入面向对象编程环境，使操作人员能在面向对象环境中对圩区现状图进行实时动态操作，包括对操作对象的动态添加、动态删除、编辑等；同时，将空间数据和属性数据分开进行管理，空间数据用文件系统管理，属性数据采用数据库管理，通过建立唯一ID号进行数据联接，将图形与数据库进行关联，实现属性到图形或图形到属性的双向查询，从而实现了圩区水系规划部分数据的自动采集；另外，本系统充分利用GIS存储与分析数据的功能，自动生成河网水力计算所需的文件，采用一维非恒定流模型进行河网水力计算，为确定沟道堤顶高程提供依据。
In the third chapter, the electronic structure of tetracene film on Cu (110) surface was investigated by a combination study of UPS and DFT calculation.
第三章至第六章介绍了本论文的主要工作。论文主要着眼与两个方面：分子自组装结构和界面电子结构。
Adding a term of weak electronic correlation to the Su-Schrieffer-Heeger model, we made a self-consistent variation calculation for singlet and triplet excitons in trans-polyacetylene.
在Su-Schrieffer-Heeger模型基础上，计入弱电子关联的影响，研究聚乙炔单线态和三线态两类激子的行为。
In this work, a full optimal calculation on the molecular geometry and electronic structure of C24H30O8 has been performed using density functional theory methods at B3LYP/6-31G(superscript *) level. The solvent effects of C24H30O8 have also been investigated based on Onsager self-consistent reaction field model in chloroform, acetone, DMSO and water. On the basis of optimized geometry in gas phase the vibration analysis is carried out and the IR principle peaks scaled by 0.9613 are in good agreement with experimental.
采用密度泛函理论方法，在B3LYP/6-31G水平下全优化得到了该化合物的分子几何构型和电子结构；依据Onsager自恰反应场模型考察了其在氯仿、丙酮、二甲亚砜及水等溶剂中的溶剂化作用；基于气相优化结构进行了B3LYP/6-31G振动分析，用0.9613校正后的主要红外光谱与实验符合得很好。