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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。

There are also delocalized states with atomic orbital character in C_(60) found in experiments,they can be related to NFE states in graphite.

实验和理论也发现C_(60)体系中具有原子轨道特征的态，它们可能和石墨中近自由电子态有相同来源。

We further analyze the electronic transport spectra and the molecular orbits, and find that the LUMO+2 orbital 15 delocalized all over the extended molecule and provides a good channel for the electronic transport.

通过进一步分析电子输运谱图和分子轨道得知，该类分子的LUMO+2轨道具有较好的扩展性，为电子输运提供了良好的输运通道。

The formation of π-delocalized bond was seen through the frontier molecular orbital of pentacene.

对前线分子轨道最高占据轨道和最低空轨道分析得到，C-C原子之间形成离域π键。

The differences make the electronic delocalized degree of As adsorbed species being higher than Zn, and it further results in a series differences with two system: vibrational spectra, charge distribution and the component of frontier orbital, etc.

这种微观结合机制上的不同导致了两个体系在振动光谱、电荷分布和前线轨道组成等方面的差异。

These include the table saw, jig saw, router, doweling jig, clamps, shaper, orbital sander and other tools you may find necessary to use.

这些包括桌锯、夹具锯、路由器、用合板钉钉合的夹具、钳位、成型机、轨道沙磨机和您可以发现必要使用的其他工具。

The optimized configuration and electronic structures of reactants and products were studied by molecular orbital PM3 method.The reaction enthalpies ...

用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变，讨论了反应中的电子效应和空间效应。

Methods Four patients were implanted with MEDPOR orbital implant bases folloving eyeball enucleating or eye eviscerating.Nine patients were secondary implantation.

对13例眼球摘除或眼内容物剜除术后置入MEDPOR眼种植体，术后3～6个月钻孔安置固定义眼。

The correlations between the molecular orbital energies and the acute toxicities to aquatic organisms of 32 halogenated aromatics were established.

采用该模型研究了32种取代芳烃化合物对发光细菌的发光抑制效应和对呆鲦鱼的半数致死效应，均获得了良好的相关方程。

The results show that the HOMOs were mainly localized on C60, while the LUMOs were mainly localized on the substituents. This indicated that the electrons were easy to transfer from the occupied orbitals of donors to the virtual orbital of the acceptors, i.e.

最后，我们分别运用量子化学半经验AM1和密度泛函B3LYP/6-31G计算方法对目标化合物进行了结构优化，得到了这些分子的稳定几何构型。

"Please accept this talisman as a token of our thanks."

请收下这个护身符以表达我们的感谢。

If I have that magic, I will be more acceptable in the society.

如果我拥有那种魔法，我将更加被这个社会所容纳。