原子键

Bond and angle types are assigned based on (1) atom types,(2) bond lengths or bond angles in the QM optimised geometry and (3) matching force constants derived from the Hessian matrix.

键和键角类型标记，依据（1）原子类型（2）量子优化几何学中的键长或者键角（3）源于 Hessian 矩阵的合适的力常数。

The sulphur atom in the intermediate has sp2 hybridization, and the remaining p orbital is symmetrical to the d orbital of the metal center. Thus, the lone pair on the p orbital can have interaction with the d orbital to form a π bond, which leads to the coplanarity of the center of Cp ring, Ru, P, S and Si atoms, rather than the deviation of P, S and Si atoms from the plane.

该中间体中，硫原子采取sp2杂化，硫原子剩余的一个p轨道与金属中心上的d轨道具有相同的对称性，因而该p轨道上的孤电子对可与金属中心上的d轨道形成π键，导致Cp环中心， Ru， S1， P和Si原子在同一平面内，而不是S1， P和Si原子偏离该平面。

Particularly, the neutral anion fluorescence chemical sensor uses cholic acid molecules as the molecule frame, and introduces a neutral thiourea or ureido to the positions of a 3 bit carbon atom and a 24 bit carbon atom to be used as a bonding unit; a fluorescence chemical functional group is introduced to the positions of the 3 bit carbon atom and the 24 bit carbon atom or to other positions and used as a signal unit, and then a neutral anion fluorescence chemical sensor is synthesized.

具体而言是以胆酸分子为分子骨架，在其3位碳原子和24位碳原子上引入中性硫脲或脲基，作为键合单元；在3位碳原子和24位碳原子上或其他位置引入具有荧光化学官能团，作为信号单元，合成中性阴离子荧光化学传感器。

The polymerization mechanisms of DTC, TMC and CL initiated by Ln 〓 were fully studied for the first time, and proved to be a"coordination insertion anionic mechanism". Monomer coordinated to rare earth metal on the carbonyl group, and opened ring via acyl-oxygen bond cleavage, forming a growing chain.

本文首次研究了Ln〓引发DTC、TMC和CL聚合的机理，证实都符合&配位插入阴离子机理&：单体首先以环外羰基和引发剂中稀土原子配位，并发生羰基加成，随之通过酰氧键断裂开环而插入到Ln-O键中实现链引发，然后各单体重复上述稀土原子参与的配位、加成、开环、插入聚合步骤，活性链在Ln-O端增长。

The electron location function shows the electronic density changes at both the atomic vacancies and antisites. There is an obvious absence of electronic areas where the vacancy of Ga has the dangling bonds of N, which are favourable for the sdsorption of metal atoms. In contrast, at the vacancy of N, there is more electron distribution(ELF:0.16-0.45), forming lone electron pairs which are profitably available to combine electronegative atoms.

电子局域函数显示了表面空位和替位处的电子密度变化，表面Ga原子空缺处有非常明显的缺电子区域，悬挂键临近N的电子密度增大，有利于对金属原子的吸附；N原子空位处的ELF值为0.16-0.45，有利于同电负性较大的原子结合。

The molecular model is to establish a general solution with versatility by differentiating the radiuses of the spherical atoms in the valence state rather than an element unit, and applying different radial lengths even within the same element, and applying the bonding rod differentiated by the bonding state between the atoms.

该分子模型用于通过下面的和建立一种具有通用性的普遍解决方案：根据价态而不是元素单位区分原子的球半径，并且即使在相同的元素中也采用不同的半径长度，和使用根据原子间的键合状态区分的键棒。

The diagnostic vibrational modes of these complexes were predicted and assigned. Bond length, total atomic charge, frontier molecualr obital energy, molecular obital coefficience, and Mullicken Bonding Population demonstrated that electron transfer should have happened from benzene to ammonium, and therefor the charge-transfer complex should be formed.

通过复合物中的键长、原子净电荷、分子轨道能量和系数、Mullicken成键布居等量子化学参数的分析得出了铵和苯环碳原子发生作用而形成电荷转移复合物，铵和苯之间的作用包含s-π相互作用的结论。

Bond length, total atomic charge, frontier molecualr obital energy, and Mullicken Bonding Population proclaimed that electron transfer ought to be possible from benzene to ammonium to form charge-transfer cpmplexes. The molecular obital coefficience showed that the p-π initeraction must be existed between alkali metal cation and benzene.

键长、原子净电荷、前线轨道能量和分子轨道系数、Mullicken成键布居等量子化学参数表明碱金属阳离子和苯环碳原子发生作用而形成电荷转移复合物，这种作用中包含p-π作用的形式。

Using density functional theory, the adsorption of cyanide on the different sites of Cu(100) surface was studied with end-on and side-on geometries.

采用密度泛函方法，以原子簇Cu14 为模拟表面，对CN自由基分子在垂直和平行Cu( 10 0 )表面不同位置的吸附情况进行了研究，结果表明：通过原子C垂直吸附在表面的顶位是其最佳吸附方式，吸附后CN键振动频率发生蓝移；而其它吸附方式中CN键振动频率均发生红移。

The attack causes the cleavage of P-S double bonds, then the decomposition products reacting with the surface of Fe metal lead to the formation of the anti-wear and anti-friction film largely composed of polyphosphates and sulphides.

计算表明二烷基二硫代磷酸锌的活性元素为6位和7位硫原子，其与铁发生摩擦化学反应时，最可能的断键位置是6位和7位硫原子的双键。

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。