查询词典 atom structure

The following is Ti-He which value is -6480.3 876eV. Ti-He(o2) had the more stable structure of four systems of Ti-He. The variety of volume before and after Geometry optimization proves this result. The population analysis also proves the interaction between helium atom and Ti was electrovalent bond.

利用Dmol3对钒、钛八面体和四面体团簇计算的结果表明，氦原子在金属钒四面体间隙的嵌入能比八面体间隙低，嵌入能为5eV；氦原子在金属钛八面体间隙的嵌入能比四面体间隙低，嵌入能为0.2eV。

The effects of the fine structure of the ground state levels on the spontaneous emission spectrum of an atom are studied in the first model.

在第一个模型中，研究了原子的基态能级的精细结构对自发辐射谱的影响。

Lanthanides belong to the sixth cycle of the periodic table Ⅲ B family, are all solid metal, they are La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, holmium, erbium, thulium, ytterbium, and lutetium were 15 kinds of metals and their periphery are two layers of electronic 5d16s2, while the peripheral third layer f orbital but never zero to 14, so the external electronic structure of 4f0-145d16s2, and therefore these elements in oxidation number are to 3, very close chemical properties, extraction, when it is difficult to separate them they are mostly multi-element mineral mix, more difficult to increase refining, and their atomic number of 57-71, one by one to increase the number of protons the nucleus, and thus extranuclear electron of gravity is also growing, so that atomic radius decreases with increasing atomic number Z, which makes lanthanides contraction, ionic radius is also reduced, which also makes Zr, Hf, Nb and Ta, Mo and W, the atom and ionic radius very close to each other they also determine a similar nature, resulting in difficult separation, also the tribe Ⅷ of the fifth cycle, ruthenium, rhodium, palladium, and the sixth cycle, osmium, iridium, platinum is very similar in nature, thus The six elements, said platinum group elements.

镧系元素属于周期表第六周期中ⅢB族，全部是固体金属，它们是镧、铈、镨、钕、钷、钐、铕、钆、铽、镝、钬、铒、铥、镱和镥共十五种金属元素，它们的外围两层的电子均是5d16s2，而外围第三层的f轨道电子却从零增加到14个，所以外围电子结构为4f0－145d16s2，而使这些元素氧化数均为＋3，化学性质极为接近，提炼时很难分开，它们的矿石又大多是多种元素混在一起的，更增加提纯难度，它们的原子序数为57－71，核内质子数逐个增加，因而对核外电子引力也不断增强，使原子半径随原子序数Z增加而减小，这就使镧系元素收缩、离子半径也缩小，这也使得Zr和Hf，Nb和Ta、Mo和W等原子和离子半径都很接近、也决定了它们彼此性质类似，以致难以分离、也使第Ⅷ族中第五周期的钌、铑、钯和第六周期的锇、铱、铂在性质上极为相似，因而称这六个元素为铂系元素。

Electrotopological state index for atom type was employed in the quantitative structure-activity relationship studies on the aliphatic alcohol toxicity to the Tetrahymena pyriformis, tomato, spider, bacterial luciferases, Fathead minnow, and rat.

采用原子类型电拓扑指数为结构描述子，对梨形四膜虫、番茄、红蜘蛛、发光细菌荧光素酶、呆鲦鱼以及鼠的脂肪醇毒性进行了定量构效关系研究。

The drawback with GB3480-83 Methods for the calculation of load capacity of involute cylindrical gears equivalent to ISO/DP6336/Ⅰ∽Ⅲ-1980 is also pointed out: when taking into account lubricating state of gear surface influence on loading capacity of gear surface, In the above it is study on based EHL, and is ignored that in the state of boundary lubricating, as well as favorableness conditions in gear surface conjugate meshing, the active atom resolved from the additive permeates the surface and forms the modifying layer totally different from its basic structure, elements and function and thus greatly raises the loading capacity of gear surface.

也指出了等效于ISO/DP6336/Ⅰ∽Ⅲ-1980的《GB3480-83渐开线圆柱齿轮承载能力计算方法》的缺陷：在考虑齿面间润滑状态对齿面接触强度承载能力影响时，是以弹性流体动力润滑理论为讨论问题的基础，未考虑边界润滑状态下，非活性润滑油抗磨添加剂在啮合过程中，由于各种有利因素会分解出活性原子，渗进齿轮表面，形成表面改性层，极大的提高了其承载能力。

The drawback with GB3480-83 Methods for the calculation of load capacity of involute cylindrical gears equivalent to ISO/DP6336/I∽III-1980 is also pointed out: when taking into account lubricating state of gear surface influence on loading capacity of gear surface, In the above it is study on based EHL , and is ignored that in the state of boundary lubricating, as well as favorableness conditions in gear surface conjugate meshing, the active atom resolved from the additive permeates the surface and forms the modifying layer totally different from its basic structure, elements and function and thus greatly raises the loading capacity of gear surface .

也指出了等效于ISO/DP6336/Ⅰ∽Ⅲ-1980的《GB3480-83渐开线圆柱齿轮承载能力计算方法》的缺陷：在考虑齿面间润滑状态对齿面接触强度承载能力影响时，是以弹性流体动力润滑理论为讨论问题的基础，未考虑边界润滑状态下，非活性润滑油抗磨添加剂在啮合过程中，由于各种有利因素会分解出活性原子，渗进齿轮表面，形成表面改性层，极大的提高了其承载能力。

The results also indicate that the electronic structure of H 9 cluster is similar to that of fluorine atom.

这表明所提出的物理模型是合理的，而且所提出的电子波函数对研究H9团簇的物理性质很有用。

In order to know more about the microcosmic structure of the important biochemical model molecule formamide in aqueous solution, the Optimized Potentials for Liquid Simulations-All Atom model were used in the molecular dynamics simulation for the aqueous solution of FM in the whole concentration range. The radial distribution functions of the solutions were obtained. The interaction between water molecule and FM molecule was analyzed and calculated.

为了解重要的生化模型甲酰胺在水溶液中的微观结构，采用全原子力场在全浓度范围内对甲酰胺溶液进行了分子动力学模拟，得到了溶液的径向分布函数，分析计算了溶质和溶剂分子间的相互作用，对甲酰胺和水分子的氢键缔合情况进行了分析。

The main results of the investigation are as following:(1) Some important criteria for the design of multi-layer structure are acquired: the ratio of the layer thickness to the contact diameter should be controlled to a value about 0.8; increasing the number of the gradient layers and elasticity modulus of the top layer would benefit to the yield strength and the stress status at the interface.（2）By means of molecular dynamics simulations for a indentation and sliding process, it is discovered that dislocations of 45 direction to the surface occur in the surfaces layer, which is correspond to the direction of the plastic flows observed in the macroscopic continuous medium. The irreversible deformation caused by the dislocation and the atom piles at the surface are responsible for the irreversibility of the force response. They are also the main factors for the friction generation. The temperature and the indentation velocity have significant effects on the deformation behaviors of the material of the surface layer. The yield strength would increase obviously if the indentation velocity is greater than 10 m/s.（3）A method to evaluate the fracture toughness of coating by estimating the crack-density functionβof a Wicker''s indentation was proposed. Meanwhile a new surface treatment technology was developed using non-equilibrium plasma.（4）A MD-FE hybrid method and corresponding software was developed to analysis the tribological behaviors for multiplayer system.

研究主要内容和结果有：（1）得到指导梯度膜设计的几个准则：控制膜层厚度与接触半径比在0.8左右为宜；适当增加梯度层层数和顶层弹性模量，有利于提高抗屈服能力和改善界面处的应力状态；（2）通过对嵌入和滑动摩擦过程的分子动力学模拟，发现表层产生一个与宏观连续介质的塑性流动方向观测一致的45 方向位错；位错造成的不可逆变形和表面的原子堆积，是力的响应不可逆性的原因，也是构成摩擦力的主要因素；温度和嵌入速度对材料变形特性有显著的影响，当嵌入速度大于10 m/s时，屈服强度明显增加；（3）提出压痕裂纹密度系数β半定量判定膜层断裂韧性的方法；并开发出表面强化新工艺；（4）开发出分析表面摩擦学特性的MD-FE复合模拟方法和相应模拟软件。

When the solution changed from acidic to basic, the chem. shifts of b-15N atom shifted from 366-380 ppm to ~500 ppm, corresponding to an equilibrium shift from hydrazone form to azo anion structure of the dyes.

当样品溶液从酸性转成碱性，β-氮-15原子的化学位移从366-380PPM移到500PPM，相应于从腺型到偶氮阴离子结构。

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面，更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值，分为几个相等的区间作为横轴，并将各区间内所测定值依所出现的次数累积而成的面积，用柱子排起来的图形，也叫做柱状图。