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Based on the Hmiltonian expression for hydrogen atom in combination with the theory proposed, the theoretical value s of the hydrogen atom's energy, ground state energy and spectrum constant and the electron orbital angular momentum are given.

根据氢原子的量子哈密顿量表示，结合创新的量子算符代数理论，得到氢原子的能量、氢原子的基态能量、电子轨道角动量、氢原子的光谱常数等各种物理量的理论值。

According to the difference of 2p orbital electron binding energy of Ti obtained from XPS before and aftercoating, it can be inferred that Si and Al in the coating layer arecombined to TiO2 surface through chemical bond.

从XPS谱中钛的2p轨道电子结合能推测，包覆层的硅和铝是以化学键结合于TiO2表面。

The advantages of the hybrid CIS-DFT method are that it can determine the symmetry of molecule and the correct order of excitation as well as the Molecular Orbital electron configuration;thereby the electronic excitation states of ethylene are easily derived, and most of them are in agreement with those obtained in experiments or references.

CIS-DFT的优点在于能确定外场下分子的对称性，给出正确的激发顺序以及分子轨道的电子组态，由此导出乙烯分子的激发态，结果与实验一致。

The conductance characteristics of the pentacene molecular tap with the metal electrodes has been researched theoretically by considering only one π orbital electron per carbon atom.

在考虑到Pentacene分子的碳原子中的唯一个活跃的π电子的情况下，从理论上研究了两端接有金属电极的Pentacene分子带的Ballistic传导特性。

From the optimized interlayer distances atomic net charges, Mulliken overlap populations and orbital electron numbers.

从优化层间距、原子净电荷、Mulliken重叠布居、轨道电子数等角度讨论了A-GIC和AE-GIC的电子结构与成键特性。

The reaction barrier will be lowered by the substituents that delocalize the unpair electron in Pz orbital of the central carbon atom.

当R^1，R^2位置是甲基时，由于碳原子的pz轨道与甲基的一个C—H键轨道间存在强的超共轭效应，从而可以较大程度地降低α-氢转移反应的势垒。

The geometric structure, frontier orbital coefficients and frontier electron densities of the important lubricating oil additive Zinc dialkydithophosphate are investigated by using ab initio method.

采用量子化学从头算法，全优化计算了二烷基二硫代磷酸锌化合物的平衡几何构型和成键特徵，用前线轨道能级和组成以及前线电子密度等参数，探讨了ZDDP的润滑机理。

The exact effective nuclear charge numbers have been defined andcalculated with the mean radius of the initial orbital of the active electron toconsider the combined -effects of relativity and screening in an actualtranstition calculation . The electron impact ionisation cross sections and thecorresponding ionisation rate coefficients of Li like ions 〓、〓、〓、〓and〓 have been calculated by using our calculated effective nuclearcharge numbers.

我们考虑并修正了原始理论中对屏蔽常数物理意义的不正确定义和算法，更精确考虑了其它电子对被电离电子的屏蔽效应以及相对论收缩对有效核电荷数的影响，得到了更可靠的有效核电荷数，并给出了更好的电离截面结果。

Shifts of the highest occupied molecular orbital and the secondary electron cutoff of the PES spectrum upon the adhesion of the Alq layer have been observed, revealing the existence of the interface dipole. Results of angle-resolved X-ray photoelectron spectroscopic measurements confirm that the C_(17)H_(35)COONa molecules tend to arrange themselves in an amphiphilic array at the interface.

通过紫外光电子能谱得到了界面处的电子结构与能级排布，并观测到了界面偶极层的存在；同时利用角分辨的X射线光电子能谱研究了硬脂酸钠分子在Alq表面上沉积时，分子排布的取向，结合分子结构，解释了有机发光器件中在金属电极和Alq间加入一薄层硬脂酸钠后性能得到有效改善这一现象。

All unique properties of charges, spins and crystal structures of transition metal-oxides can attribute to their symmetrical valence electron orbital. Indeed, many important features, such as high temperature superconductivity, colossal magnetoresistance effect and metal-insulator transition are in closely connection to the complicate charge-spin interaction.

中文摘要过渡金属氧化物中，电荷、自旋及晶体结构等属性，皆与价电子轨域对称性有关，因为它们的电子电荷与自旋彼此间的交互作用，以及晶体结构上的转变，产生如：高温超导、庞磁阻效应及金属绝缘相变等物理特性。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。