查询词典 atom model

The results show that the transition between HOMO and LUMO in the three compounds is the electronic transformation from C1, C2, C3 and C4 to hetero-atoms (N atom in pyrrole, O atom in furan and S atom in thiofuran).

结果表明，这三种五元化合物HOMO到LUMO的跃迁是电子从C1、C2、C3和以转移到杂原子（毗咯中的N原子，呋喃中的O原子和噻吩中的S原子）上，并在6-31G水平上用单激发组态相互作用方法分别计算了三种物质的荧光光谱，所得计算结果与实验值基本符合。

N-(2-hydroxyethyl) salicylaldimine is coordinated in tridentate coordination mode. The coordinated atom of the ligand includes oxygen of hydroxybenzene, oxygen atom of hydroxyethyl, and nitrogen atom of imine.

配体N-（2-羟乙基）水杨醛亚胺以三齿方式配位，其配位原子包括酚羟基氧原子，醇羟基氧原子和亚胺基氮原子。

Both iron atoms of the binuclear unit are bridged by one oxy atom and two acetate groups. Each iron atom is also bound to facially - coordinating tridentate IDB ligand with the aliphatic nitrogen donor situated trans to theμ- oxy atom. Each iron centers is in a distorted octahedral symmetry.

每个双核单元的两个铁原子均通过一个氧原子和两个醋酸根连接，每个铁原子同时还与位于桥氧原子对位的三齿配体IDB重脂肪链上氮原子相结合，每个铁中心为一变形八面体结构。

Each plane passes through the N atom and one of the H atom s, and bisects the line connecting the other two H atom s

每一个对称面都通过N原子和一个H原子，且平分其他二个H原子连线。

The result shows that two atoms entanglement evolution property is opposed to atom-field entanglement evolution property when the coherent amplitude factor was zero or small. The interaction of the atoms and the field weaken the entanglement degree of atom-atom.

结果表明：当相干态振幅参量为零或很小时，两原子间纠缠度随时间演化规律和场-原子纠缠度随时间演化规律几乎相反，场-原子间的纠缠削弱了两原子间的纠缠。

It was shown by further research that the formed tungsten oxide had an obvious layer-like structure, where from outer to inner layer the valence of tungsten increased and the reduction degree decreased. The carbonization of W depended on the replacement of W atom at the center of the body-centered cubic by C atom and the minor adjustment of C atom position and the lattice parameters.

深入研究表明，氧化钨碳还原颗粒具有明显的层状结构，自外到内钨的化合价递增，还原程度降低；钨的碳化是碳原子替换体心立方钨晶胞的中心钨原子，然后碳原子转换到钨原子点阵间隙再经晶胞常数微调而形成。

According to the experimental results the reaction mechanism of gasification is proposed: firstly, the catalyst releases an oxygen atom from its rich-oxygen site to combine with a carbon atom and create a CO, then the CO molecule desorbs from the catalyst surface; next, the catalyst absorbs a CO2 molecule; and finally on the catalyst surface another CO molecule is created and the original rich-oxygen site gets an oxygen atom. On the basis of gasification process the material balance equations were built, which were solved by using numerrical integral methods and the reaction rate constants for four steps were obtained: they are 0.0703mol·g-1·min-1·kPa-1, 0.0959mol·g-1·min-1·kPa-1, 0.00539 mol·g-1·min-1 and 0.0321 mol·g-1·min-1·kPa-1 respectively.

根据实验结果推导得出了该反应过程是催化剂表面富氧活性部位先与煤焦反应生成一个CO分子，然后此CO分子从催化剂表面脱附，接着催化剂吸附气态的CO2生成一个CO并且夺得一个氧原子实现自身还原的过程，在此基础上建立了煤的催化气化的物料平衡方程组，对各步骤的反应速率常数进行了求解，在本文采用的实验条件下，各反应步骤的反应速率常数分别为0.0703 mol·g-1·min-1·kPa-1；0.0959 mol·g-1·min-1·kPa-1；0.00539 mol·g-1·min-1·kPa-1； 0.0321mol·g-1·min-1·kPa-1。

Firstly, the diffusion of oxygen atom from the SFCC to SHCP on Zr(0001) surface is calculated. The active energy for the diffusion is 0.77eV. Secondly, the diffusion of oxygen atom from the SFCC to Octa(2,3) via Octa(1,2) is calculated too. There are 2 energy barriers for oxygen atom to overcome, the active energies are 2.14eV and 2.57eV.

我们首先计算了氧原子从稳定的表面面心立方位置向表面六角密排位置的扩散，其扩散激活能为0.77eV；然后计算了氧原子从稳定的SFCC位置扩散到表面下第1层与第2层之间的八面体间隙Octa(1，2)位置，然后继续向表面下第2层与第3层之间的八面体间隙Octa(2，3)位置扩散，在此过程中氧原子需克服2个能垒，其激活能分别为2.14eV和2.57eV。

In the research, the study of car impact test and numerical simulation method are both used. Based on works that have done, an impact model containing car model, dummy and restriction system model was built. According to national regulation, different types of impacts were simulated. The fuel cell auto's impact safety was analyzed, and the injury criterion for occupant can be read out directly by simulation data. The main research content of this project is to set up the fuel cell auto's frontal impact model, side-impact model, rear-impact model and the whole frontal impact model, which contains car model, dummy, restriction system model and so on, and calculating these models.

在本课题的研究过程中，博采众长，坚持创新，在综合分析总结前人研究经验的基础上，将实车碰撞试验研究与仿真计算分析方法结合起来，统一车身耐撞性有限元计算分析与乘员在约束系统作用下的运动响应的多体动力学分析，采用整车虚拟碰撞试验法进行燃料电池轿车的碰撞安全性研究，即建立一个集车辆、人体模型及乘员约束系统三者于一体的完整的车辆模型，以国家安全法规为依据，进行各种碰撞型式的整车虚拟碰撞试验，利用仿真计算结果进行燃料电池轿车的碰撞安全性分析，直接预测乘员的伤情指标。

Using Basket warrants transaction data on TSEC from September 4, 1997 to June 25, 2001, the combination of five volatility models classical history volatility; Parkinson's(1980 high, low history volatility model; Garman and Klass's(1980) high, low, opening, closing history volatility model; Trippi's(1977) equal weights implied volatility model; Bollerslev's(1986)GARCH volatility model with two pricing models Black and Sholes's(1973 option pricing model, henceforth BS pricing model; Chen and Cheng's(2000) basket option pricing model, henceforth CC pricing model are discussed on valuation performance to obtain superior basket warrants pricing model.

本文利用1997年9月4日至2001年6月26日间在台湾证券交易所发行且已到期的组合型认购权证，使用五种波动性估计模型历史波动性模型、Parkinson(1980的最高、最低价历史波动性模型、Garman and Klass(1980)的最高、最低、开盘、收盘价历史波动性模型、Trippi(1977)的等加权平均隐含波动性模型、Bollerslev(1986)的GARCH波动性模型与Black and Sholes(1973)选择权评价模式、陈松男与郑翔尹(2000)的组合型认购权证评价模型(CC组合型认购权证评价模型)配对成十种评价模型，并比较其评价绩效，冀期能得到一较佳的组合型认购权证评价模型。

Based on the construction of international financial centre, we have pushed forward the explorations in the integration of cultural industries with financial services.

2010年及整个"十二五"期间，上海文化产业面临更有利的发展时机、更坚实的发展基础和更完善的发展环境。

The koala is an animal with a large bag in its body.

树袋熊用它的身体的一个大的袋子是一只动物。