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E. , plastic deformation developed into a critical state, local stress in dislocation-freezone will be equal to atomic bond strength, which will induce the initiation of SCC microcrack.

为了说明这个附加拉应力在阳极溶解型SCC中的主要作用，对不同含H〓O量的甲醇溶液，用慢拉伸法测量了SCC敏感性，同时测量了自然腐蚀时表层拉应力的大小。

The valence electron structure of Fe_2B phase was studied on the basis of Yu's empirical electron theory of solids and molecules.The values of valence electrons on every bond in an atomic coordinate cluster were calculated by the method of bond length difference.

根据固体与分子经验电子理论对Fe_2B相的价电子结构进行了定量分析，通过键距差方法计算了Fe_2B晶体配位团各键上的共价电子数。

Shanghai 201208, ChinaAbstract : Frameworks of Na n ZSM-5 type zeolites with various Si/Al ratios have been constructed and optimized with molecular dynamic quench simulation. The results show that the structure parameters of Na n ZSM-5 type zeolite, including the bond length and atomic charges, are consistent with those predicted by ab initio cluster calculations.

利用分子动力学quench方法对所搭建的具有不同硅铝比的NanZSM-5型分子筛进行了优化，结果表明其键长、原子电荷等结构参数与 ab initio 计算法得到的结果相吻合。

Ti-Si composite materials are mixed at atomic scale, and Ti-O-Si bond appears in all of the samples with different TiO2 content; the mixed oxides are mainly existed in the form of amorphous pattern, anatase appears when the TiO2 content is more than 80%, but compared with the intension of pure TiO2, it has not integrate structure. The acetic content has great influence in the specific area and crystal structure of the mixed oxides. 20TiSi has good heat stability, still possesses 11m2/g after calcined at 1100℃; calcinations on the large scale of temperature does not cause the break of Ti-O-Si bond, TiO2 is well dispersed in 20TiSi calcined at 1100℃, and it still existed in the form of amorphous.

结果表明：制得的Ti-Si复合氧化物具有很高的比表面积，在TiO_2含量为10％时达到681.5m~2／g，Ti原子进入Si-O四面体结构中，形成Si-O-Ti键，复合氧化物的稳定性好，当TiO_2含量低于60 wt％时，以无定型形式存在；当含量为80％时，出现锐钛矿型TiO_2，但与纯TiO_2相比晶型不完整：醋酸对Ti-Si复合氧化物的比表面积、晶型都有很大的影响；TiO_2含量为20％的20TiSi经1100℃高温焙烧后，仍有较高的比表面积(11m~2／g)，稳定性好，在较宽的温度范围内焙烧，没有引起Ti-O-Si键的断裂，分散度高，没有出现晶型TiO_2。

The largest corrected intermolecular interaction of the mixture is 24.51kJ/mol. Atomic net charges and nature bond orbit are analysed. The charge transfer between two molecules is great. The weak hydrogen bonds are formed in H…O and F…H.

原子静电荷和自然键轨道分析表明，高聚物粘结剂与硅烷偶联剂之间存在较强的电荷转移，分子间存在H…O和F…H等弱氢键作用。

Unfortunately, it has been shownthat these methods are not suitable to study about chemical bonds due to not involvingchemical bonds. In order to consider chemical bonds obviously, we have proposed an atom-bondelectronegativity equalization model on the basis of density-functionaltheory and electronegativity equalization principle. The main contents of our atom-bond electronegativity equalization model contain:(1)Considering the fact that there are varies of chemical bonds in molecules andpartitioning the molecular electron density as summations of atomic electron densitiesand chemical bond's electron densities, we obtained the basic equations of atom-bondelectronegativity equalization model: the expression of the total energy 〓, theexpression of the atom electronegativity 〓 and the expression of the bondelectronegativity 〓.

为了明确地考虑和处理分子中存在的化学键，以便能够更好地描述体系中的电荷分布进而准确地描述分子体系中的有关物理化学性质，尤其是与化学键有关的物理化学性质，我们在密度泛函理论和电负性均衡原理基础上提出了原子-键电负性均衡模型，原子-键电负性均衡模型的主要内容是：(1)考虑到分子体系中存在各种化学键这个事实，将分子空间看成是由原子区和化学键区组成的，将分子的单电子密度表达成为分子中各组成原子的单电子密度和各化学键的单电子密度的加和，从而得到了原子-键电负性均衡模型的基本方程：分子体系总能量〓和分子中原子电负性〓和化学键电负性〓表达式。

By density functional theory B3LYP method with 6-31G basis set, the geometry and electronic structure of the natural inhibitor and derivatives of Adenylosuccinate synthetase were optimized and their thermodynamic stability was also analyzed. The relationship between their electronic structures and bioactivities were discussed based on the Mulliken bond order, atomic net charge distribution and molecular surface electrostatic potential.

利用密度泛函B3LYP方法选择6-31G基组对腺苷酸琥珀酸合成酶天然抑制剂及其衍生物的结构进行优化，并对其稳定性进行了分析，同时采用Mulliken键序、原子电荷分布、表观静电势等对AdSS抑制剂及其衍生物电子结构与其生物活性相关性进行了理论研究。

The generalized relationship which correlates the geminal coupling constants with the hybrid orbitals, net atomic charges, bond lengths and bond angles had been employed to obtain one concrete relationship for calculation of the geminal coupling constants 2JCaCbH in aromatic systems.

在前文工作的基础上，本文结合MNDO分子轨道方法和最大键级杂化轨道方法研究得到了计算苯及其取代物中孪位偶合常数2JCCH的多元级性关系式。

The ground state energies, atomic charges, bond lengths, bond angles, dipole moments, multipole moments, the molecular orbital compositions and orbital energies have been obtained.

采用RHF法对一卤代苯和卤甲基苯进行了计算，得到了它们的基态能量、原子电荷、键长、键角、偶极距、多极距、分子轨道组成和能级等。

You can plot data for a range of elements for properties like the density or the atomic mass.

你也可以使用一定范围内元素的密度、原子质量等元素性质来构建图表。

A carrier gas such as nitrogen is directed through line 20 and valve 22 to connect with line 26 and mix with the gas sample.

如氮气之类的载体通过管线20和阀22引入，与管线26相通，与气体样品混合。

But for the most part, knaves and parasites had the command of his fortune

然而支配他的家产的大多是恶棍和寄生虫。