原子键

It was indicated that the effect of crystal orientation on interfacial stability is because of the different atomic bond number formed in the solidification of liquid atoms on different crystal planes, which affects the decrease of system energy, and affects the effective jump frequency of liquid atom migration to solid interface and solid atom migration to liquid, and finally affects the solute distribution in the front of liquid-solid interface and composition undercooling.

研究表明，晶体取向对凝固界面稳定性的影响是由于液相原子在不同晶面结晶面上沉积时形成的原子键不同，影响了系统自由能的降低，影响了液相原子迁移至固相界面上的有效跳动频率和固相原子迁移至液相中的有效跳动频率，影响了液固相界面前沿的溶质分布和成分过冷所致。

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。

Electron spectroscopy for chmical analysis revealed the bond energy of nitrogen atom in the photocatalysts to be 400 eV.

利用ESCA仪器量测到触媒有氮原子键能存在，约为400 eV。

Since most of the large molecules containing phosphorus element have double bonds, it is necessary to consider the special structures of double bonds in order to deal with these large systems more accurately. So, based on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method , using separated program, through regression and least-squares optimization , the parameters of atoms and bonds in molecules are determined . By these parameters , the charge distributions and the energy of some molecules containing phosphorus element, especial the fragment of DNA, RNA, are calculated . The results are quite good.

由于这些含磷生物大分子体系都含有双键，为了明确的处理双键，进而更准确的解释带有双键和共轭双键的含磷生物大分子结构与性质的关系，我们以密度泛函理论~([1-4])和电负性均衡原理~([5-9])为基础，应用和开发原子-键电负性均衡方法中的σπ模型，利用最小二乘法，拟合确定了一些分子（含碳、氮、氧、氢以及磷等原子）的各种类型原子及化学键区域的参数，并利用上述参数计算了一些多聚核苷酸的电荷分布以及分子的总能量，进行了讨论，得到的结果可以和从头算相媲美。

The oxygen atom with one lone pair of electron on the GaP surface acts as the electron donor.

红外光谱结果表明，氧原子与纳米GaP粉体表面的磷原子或镓原子键合，以P-O，Ga-O或P-O-Ga形式存在于GaP表面。

We have built and developed an atom-bond electronegativity equalization model on the basis of density functional theory and electronegativity equalization principle.

我们以密度泛函理论和电负性均衡原理为基础，建立和发展了原子-键电负性均衡模型。

We have built and developed an atom-bond electron-egativity equalization σπ model on the basis of density functional theory and electronegativity equalization principle.

我们以密度泛函理论和电负性均衡原理为基础，建立和发展了原子-键电负性均衡方法中的σπ模型。

In one embodiment, the invention is a system for initiating free radical polymerization comprising: a in one part, one or more amido-borate compounds containing one or more anionic amido-borate moieties comprising an organoborate wherein the boron atom is bonded to a nitrogen atom of ammonia or an organic compound containing one or more nitrogen atoms, such as a hydrocarbyl amine, a hydrocarbyl polyamine, or an aromatic heterocycle containing one or more nitrogen atoms and optionally containing one or more heteroatoms or heteroatom containing functional moieties, and one or more cationic counter ions and b in a second part, a liberating compound which reacts with the nitrogen atom bound to the boron atom upon contact with the amido-borate to form an organoborane radical.

在一个实施方案中，本发明是引发自由基聚合的体系，包括：a在一个部分中，一种或多种含有一个或多个包含有机硼酸根的阴离子酰氨基-硼酸盐部分和一个或多个阳离子抗衡离子的酰氨基-硼酸盐化合物，其中的硼原子键合到氨的氮原子或含一个或多个氮原子的有机化合物，例如烃基胺、烃基聚胺或含一个或多个氮原子和任选含一个或多个杂原子或含杂原子的官能部分的芳族杂环的氮原子上，和b在第二部分中，在与酰氨基-硼酸盐接触时与键合到硼原子上的氮原子反应形成有机硼烷基团的释放化合物。

The monoamines are almost planar; one bond angle in each diamine and triamine is planar, other bond angles remain.

激发态单胺几乎呈平面状；对于双胺和三胺，一个氮原子键角度呈直线型，其它氮原子键角度几乎没有变化。

Using atomic bond-type index method and cluster type index method, it has been found that during the microstructure transition processes the forming of icosahedra and its defective structures related to the increasing 1551 bond-type plays a remarkable role.

采用原子键型和原子团簇类型指数法，发现在其微观结构的转变过程中，与不断增加的1551键型密切相关的二十面体及其缺陷结构的形成起了非常突出的作用。

The absorption and distribution of chromium were studied in ryeusing nutrient culture technique and pot experiment.

采用不同浓度K2CrO4(0，0.4，0.8和1.2 mmol/L)的Hoagland营养液处理黑麦幼苗，测定铬在黑麦体内的亚细胞分布、铬化学形态及不同部位的积累。

By analyzing theory foundation of mathematical morphology in the digital image processing, researching morphology arithmetic of the binary Image, discussing two basic forms for the least structure element: dilation and erosion.

通过分析数学形态学在图像中的理论基础，研究二值图像的形态分析算法，探讨最小结构元素的两种基本形态：膨胀和腐蚀；分析了数学形态学复杂算法的基本原理，把数学形态学的部分并行处理理念引入到家实际应用中。