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The final refinement converged to R=0.0686 and 0.0688. In the two complexes, the metal atom is coordinated with one nitrogen atom of alkylamine and three sp^2 nitrogen atoms from NTB and one oxygen atom from H~2O to form a distorted trigonal-bipyramid configuration.

配合物中的金属原子与配体NTB分子中的一个烷胺氮原子、三个sp^2氮原子和一个水分子中的氧形成五配位的扭曲三角双锥构型。

In this thesis, a semi-classical model of the force on an atom is used to describe the motion of a two-level atom interacting with a standing wave laser field. The velocity dependent force and momentum diffusion are derived through optical Bloch equations by using the matrix form of the continued fraction technique. By investigating the dynamic properties of atoms in laser field, we can control and manipulate the mechanical motion of an atom.

本文利用半经典理论，从二能级原子在激光驻波场中所满足的运动方程出发，推导出密度矩阵元所满足的递推关系，利用矩阵连分数方法求解出密度矩阵元，从而求出依赖于原子运动速度的光压力与动量扩散系数，通过讨论原子在激光场中的动力学行为，为原子在激光场中被囚禁、形成原子列阵以及可控制的量子态，从而为量子信息处理提供理论基础。

From the fact that the hydrogens of microbial methane originate in water, it may be deduced that with the reduction of HCO(superscript – subscript 3) a transfer of H atom occurs from the O atom to the C atom within HCO3 anions formed by the disassociation of dissolved CO2 in water, and furthermore, the formyl group forms.

由前人研究结果推断HCO(上标–下标 3)在脱去两个O原子的同时，可能发生了亲核重排，羟基H原子迁移到C原子上，形成了甲酰基HCO(上标-，使甲烷的第一个H原子来源于水。

Not only the hydrogen atom of hydroxyl but also the hydrogen atom of the methyl group can transfer to the N atom of heterocycle.

不但甲醇分子羟基上的H可以作为供体质子，而且甲基上的H也可以作为供体质子而转移到芳香环的杂原子N上。

A new organic compound, trans-2--5-dimesitylborylthiophene (abbreviated as DMASBT, 5) with dimesitylboryl, dimethylamino and styryl-thiophene as electron acceptor, electron donor and conjugate bridge respectively, was synthesized. Its crystal structure determined by X-ray diffraction method indicates that the B-C bond between B atom and it bridge is obviously shorter than those of between B atom and mesityl groups. This remarkably strengthened B-C bonding can be regarded as an evidence of additional p-7t conjugation between the B atom and n bridge.

合成了以含硼基团为电子受体，以二甲胺基为电子给体，以苯乙烯基噻吩为共轭桥的新化合物2-[（4'-N，N-二甲胺基）苯乙烯基]-5-二米基硼-噻吩 trans-2-[(4'-N， N-dimethylamino) styryl]-5-dimesitylboryl-thiophene（简写为DMASBT，5）。X射线衍射方法测定其单晶结构表明，硼原子与π共轭桥之间的硼碳键相对于其它的硼碳键明显缩短，硼与π共轭桥之间存在除了σ键之外的p-π共轭作用。

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。

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 analyses of electronic structures shows that the catalytic reactivities for H2 adsorption of the different surfaces are dependent on the numbers of s orbital bonding electrons around Fermi level for the uppermost layer metal atoms which interact directly with H2. It is easy to form vacancy for hydrogen atoms next to iron atom, which indicates that hydrogen atom cannot be escaped, but it is difficult to from vacancy for hydrogen atoms next to magnesium atom, which indicates that hydrogen atom can be escaped. Hence it is thought that the change of dehydrogenating properties of MgH2 with or without a little iron addition attributes to the weakened bonding between magnesium and hydrogen.

分析电子结构发现：空位缺陷有助H2吸附于Mg表面，与Mg(0001)表面最上层与H2直接产生吸附作用的金属原子在费米能级附近s轨道的成键电子数密切相关；在Fe合金化MgH2体系中，与合金化元素Fe近邻的H原子形成空位的难度增加，H原子较难释放；与Mg近邻的H原子形成空位的难度减少，H原子容易释放；Fe合金化导致Mg-H之间存在较弱的成键作用，因此，MgH2体系的解氢性能得到提高。

Multiple-paths hydrogen abstraction reactions of fluorine -with CH_3OH have been investigated at the MP2/6-311 ++ g level. The potential energy surfaces for H-abstraction reaction from carbon atom and oxygen atom were given respectively. The results indicate that there is only one minimum energy path for hydrogen abstraction from carbon atom, while multiple paths were found for hydrogen abstraction from oxygen atom. All the stationary structures, frequencies as well as PES sketch of all channels were given, in which the dominant channel is by a five-member ring transition state. The calculated heat of reaction is 170.62 kj/mol for channel 1, 119.41 kJ/ mol for branch channel 6. The results are in good agreement with experimental data.

以MP2/6-311 ++g水平上详细研究了氟原子与甲醇抽氢反应的多通道反应机理，得到了各条通道中涉及的驻点的构型和振动频率及其能量，给出了两张完整的反应势能面，结果表明，氟原子从C原子上抽氢时有一条明显的最低能量通道，而从氧原子上抽氢时要涉及多条分支通道和多个驻点构型，给出了各分支通道势能面示意图，结果表明以形成五元环状过渡态通道为优势通道，计算得到经途径1生成CH_2OH时反应放热170.62kJ/mol，经分支途径6生成CH_3O自由基时反应放热119.4 kJ/mol，此结果与实验值一致。

However, as the name（read－only memory）implies, CD disks cannot be written onorchanged in any way.

然而，正如其名字所指出的那样，CD盘不能写，也不能用任何方式改变其内容。

Galvanizes steel pallet is mainly export which suits standard packing of European Union, the North America. galvanizes steel pallet is suitable to heavy rack. Pallet surface can design plate type, corrugated and the gap form, satisfies the different requirements.

镀锌钢托盘多用于出口，替代木托盘，免薰蒸，符合欧盟、北美各国对出口货物包装材料的法令要求；喷涂钢托盘适用于重载上货架之用，托盘表面根据需要制作成平板状、波纹状及间隔形式，满足不同的使用要求。