壳层电子

The closed shell HF SCF calculations have been carried out for the electron transfer systems corresponding to different values of R, then the Koopmans' theorem is applied to estimate the energy level splitting △, and the relatonship between △ and R has been obtained.

对该电子转移体系进行闭壳层的单点计算，并用Koopmans定理计算了体系的分裂能△，得到△随线性反应坐标R的变化关系。

An intensive electron delocalization was found in these 2 clusters.

本文用闭壳层CNDO/2法计算了它们的电子结构。

In the single crystal of C60 with a FCC structure,positron mainly appears outside the C60 molecule.The main annihilation space is the interspace between molecules.The calculated positron bulk lifetime in C60 is 352ps, which agrees with experiment value of 356ps in literature.In carbon nanotube bundles with different dimeters,as the diameter of carbon nanotubes increases,the main space where positron appears changes from the interspace of carbon tubes to the space inside carbon tubes,the radio between positron annihilation with valence eletrons and core eletrons becomes larger,the positron bulk lifetime in carbon nanotube increase rapidly first and come to be a constant at the end.The calculated positron lifetime of carbon nanotube with a dimeter of 0.8～1.6ns is 332～470ps,which agrees with the experiment value of 394ps.Positron annihilation has been studied in widly used compound semiconductors.

计算结果表明：在片层结构的石墨晶体中，正电子主要在石墨层间的空隙中湮没，计算出的石墨中的正电子寿命为208 pS，与文献中的实验结果215 ps符合很好；在金刚石单晶中，正电子主要在碳原子之间的空隙中存在并发生湮没，计算出的金刚石中的正电子寿命为115 ps，文献中的实验结果110 ps左右符合；在面心立方结构的C60晶体中，正电子主要在C60分子球壳内外侧及分子之间存在，C60球形分子中心正电子分布很少，正电子的湮没区域集中在C60分子之间的空隙区域，计算出的C60中的正电子寿命为352 ps与文献中的实验结果356ps相符合；对于不同管径碳米管束中的正电子分布，随着碳纳米管直径的增加，碳纳米管束中的正电子由主要在碳纳米管管间的区域出现转变为主要在碳纳米管管内中心的区域出现：碳纳米管束中的正电子与碳原子的价电子的湮没概率变得越来越大，与核心电子的湮没概率变得越来越小；碳纳米管束中正电子的湮没寿命先迅速增大，而后趋于一定值。

Applying atomic many-body theory to analyse the Goldston diagrams of effective Hamiltonian and wave operator about electron-electron correlation for open shell atoms, we use a simple method to evaluate the effective Hamiltonian and calculate the correlation effectes of Corbon with HFS model as a zeroth order approximation. Making contrasts with the experiment and the calculation based on HF model we get pleased results.

应用原子多体理论对开壳层原子中电子关联效应的有效哈密顿量及波算符的Goldston图进行了分析，在此基础上得到了计算有效哈密顿量的简单方法；以HFS模型为零级近似对中性碳原子基态的关联效应进行了计算并通过与实验结果及其他文献基于HF模型进行的计算相比较，得到了令人满意的结论。

Compounds containing iron, palladium, platinum, and the rare-earth elements exhibit strong paramagnetism because they have atom s with some incomplete inner electron shells.

含有铁、钯、铂和稀土元素的化合物呈现强顺磁性，因为这些元素的原子有不完全的内电子壳层。

Compounds containing iron, palladium, platinum, and the rare-earth elements exhibit strong paramagnetism because they have atoms with some incomplete inner electron shells.

含有铁、钯、铂和稀土元素的化合物呈现强顺磁性，因为这些元素的原子有不完全的内电子壳层。

This paper presents the calculated results of photoioni/ation cross sections of the outer-most subshell for ground-stafce Sm using four kinds of potential and for three excited states U with the parameterized model potential of included polarization correction.

本文给出了使用四种不同形式的势对Sm基态光学电子所属壳层光电离截面计算的结果，同时给出了U原子三个激发态参量形式的极化修正模型势光电离截面的计算结果。

So,the Hubbard model containing off-diagonal hoppings,called off-diagonal Hub-bard model,is suitable to describe manganites.

同时，由于巡游电子可以在相邻Mn离子d壳层上的两个简并的eg轨道之间任意跳跃，因此包含了非对角跳跃的Hubbard模型，即非对角Hubbard模型，是适宜描述锰氧化物性质的。

The results show that single electron capture into L shell is the dominant reaction channel, which was qualitatively explained with reaction window theory.

在所研究的能区范围，电子俘获到L壳层的截面最大，为主要的反应道，这与分子库仑过垒模型的反应窗理论的预测一致。

The results show that the diffraction patterns for WS2 single phase were observed; the pronounced quantum size effect exists in S-W-S nano clusters, and it enhances the hybridization of different electronic shell obits and formed a closed hollow spherical structure without any dangling bond. In the lubricating process, such a system can maintain its chemical stability and decrease energy dissipation.

分析结果表明：XRD图样显示为WS2相单相；在S-W-S纳米簇团中存在显著的量子尺寸效应，该效应强化了硫原子电子壳层间的轨道杂化，使纳米级的WS2润滑晶体形成了1个没有悬键的、化学性能稳定的中空球体，在润滑过程中，这种结构可使体系保持较强的化学稳定性，能耗降低。

And Pharaoh spoke to Joseph, saying, Your father and your brothers have come to you.

47：5 法老对约瑟说，你父亲和你弟兄们到你这里来了。

Additionally, the approximate flattening of surface strip using lines linking midpoints on perpendicular lines between geodesic curves and the unconditional extreme value method are discussed.

提出了用测地线方程、曲面上两点间短程线来计算膜结构曲面测地线的方法，同时，采用测地线间垂线的中点连线和用无约束极值法进行空间条状曲面近似展开的分析。