电子能级

The HEED, XRD, and XPS results confirmed the forming of intermetallic compounds between silver and rare earth. As far as silver and lanthanum be concerned, the format of intermetallic compound is AgLa.

由此，本文首次提出了稀土元素在稀土金属间化合物中的能量传递模型，认为稀土与银金属间化合物的4f能级位于费米能级附近下方，部分局域化且与导带部分耦合。4f能级与导带能级之间的电子跃迁是稀土元素在Ag-BaO薄膜中传递能量的方式，也是光电发射增强效应的来源，而4f电子的光吸收截面随入射光子能量的增加而增大的特点则是"蓝强"现象的原因。

In addition, some modifications on several computational methods are also presented. Using LMTO method the electronic structure of several systems are studied, and some results are obtained. They are: The ideal Nb (100) surface has three surface states, the multi-layer relaxed surface has two surface states. The surface energy of the ideal surface is higher than that of the relaxed surface, that means that the multi-layer relaxed surface is more stable than the former one, which supports the LEED results. The mono-layer relaxed Ag (111) surface is the most stable one among several" stable surface models"presented by several researchers. The surface energy of Ag (111) surface is higher than that of surface Ag (001), which supports some experimental results such as different reaction rate at different surface orientations for the same material. The surafce states of Si (111) surface not only locate near the Fermi level, but also in the valence band, which agrees well with Cohen's conclusion. Si (111)-H is an effective model for analysing the surface states and H adsorbed on the back surface is a good method for improving the convincingness of the results obtained on thinner slab models. The surface stability depends on three different kinds of MoSi〓(001) surfaces, the surface with mono-layer Si is the most stable one, and the surface with Mo at the first layer is the most unstable one among them. These are consistant with the Kemoda's experimental results. The valence bands of clean or K adsorbed CdTe (111) surface agrees well with the synchrotron radiation studies. The surface of CdTe (111) consists of four kinds of surface models which show different surface electronic structures and different surface structure stabilities. The conclusion agrees well with Wu's experimental work. The different absorbed alkali metals on the CdTe (111) surface give different adsorption characteristics which have relations not only with the valence electrons, but also with the core ones of the alkali metals. The electonic structures of Si-C alloys are different from that of Si-Ge alloys, and the energy band gaps of Si-C alloys do not increase linearly with Carbon concentration, our conclusion supports Alexander's results, but conflicts with Soref's one.

现分述如下： LMTO方法及其应用方面：1）通过对Nb（100）表面电子态分析发现清洁理想表面有三个表面态，多层弛豫表面有两个表面态；表面能大小说明多层弛豫表面更稳定，支持了LEED结果。2）通过对采用不同方法获得的几种不同Ag（111）表面稳定结构的表面能计算分析，给出了单层弛豫表面为Ag（111）表面的最稳定结构；从Ag（111）单层弛豫表面和Ag（001）表面的表面能比较，发现了Ag（001）表面表面能要比Ag（111）小的，表明了同种物质不同表面取向将表现出不同物理、化学性质，这是与实验中得出的结论是吻合的，3）通过对Si（111）表面态分析，不仅发现了Si（111）表面不仅具有居于费米能级附近的悬挂键所对应的表面态，而且还有很多表面态位于价带能量范围内，与Cohen等结果一致，H饱和slab模型背表面相当于增加了slab层的厚度，是一有效的变相增加slab层厚的方法，弛豫表面较清洁理想表面价带谱们低能端的少许移动，预示着总能降低，说明弛豫表面较清洁理想表面稳定。4）MoSi〓具有三种表面，从费米能级上态密度值大小得到单层Si表面最稳定，Mo原子为表层原子的表面最不稳定，双层Si原子表面居中的结论，这与Kemoda等人实验结果是一致的。5）通过对CdTe（111）表面表面电子态、表面结构稳定性及表面H、碱金属吸附的电子结构系列研究，不仅得出了CdTe（111）清洁及碱金属K吸附价带谱与同步辐射光电子谱相吻合的结果，而且发现了CdTe（111）表面具有四类不同原子近邻特征，表现出四类不同的表面结构及电子结构特征：不同表面态分布、不同的表面结构稳定性（表层原子与次层原子成三键有一悬挂键的表面要比表层原子与次层原子成一键有三悬挂键稳定（与Wu等人实验结果一致））、不同的H吸附特性。

By supposing the ion sphere model, the self-consistent field method between the Poisson-Boltzmann equation and the Dirac equation is used to calculate the energy levels of H-like neon immersed in hot and dense plasmas.

采用离子球模型，通过自洽求解Poisson方程和Dirac方程，得到氖的类氢离子低能级组态的能级能量随等离子体电子温度和电子密度的变化关系，进一步研究了等离子体电子温度和电子密度对光谱漂移的影响。

Metals on the absorption of laser light energy to the metal actually inside the transmission, once the incident laser photon to metal crystals, photon elastic collision with electrons, photons transfer their energy to the electronics, from the low-energy level of electronic transitions to the high-energy level.

金属对激光的吸收实际上也是光能向金属内的传输，一旦激光光子入射到金属晶体，光子就与电子发生弹性碰撞，光子将其能量传递给电子，使电子由原来的低能级跃迁到高能级。

Compared with the density of states of the alloying system, the increase of the structural stability of Mg-Al alloy with Sb or Bi additions attributes to an increase in the bonding electron numbers at lower energy level below Fermi level, which mainly originates from the contribution of the valence electron numbers of Mg, Mg, Al, Bi and Sb orbits.

电子态密度的分析结果进一步表明，Mg-Al系合金中相结构稳定性提高的主要原因在于：Sb、Bi合金化后，体系费米能级以下低能级区成键电子数的增多，其来源主要是Mg、Mg、Al、Bi和Sb的价电子。

Because of the nondirectional property of ionic bond and the fully delocalized property of pi electrons on carbon layers, translation will not change the electronic structure of carbon layers, resulting in that A-GIC and AE-GIC hare quite good lubrication as well. The electrons come from metals mainly transfer to the delocalized pi orbitals of carbon layers, and the increase of delocalized electrons will make metal graphite intercalation compound more electro-conductive than graphite itself. Because ionic bond between metals and carbon layers is weaker and its lattice energy is much less than that of typical NaCl crystal, so metals could be left from interlayers. The Mulliken populations of C-C in intercalation compounds are smaller than that of graphite, and the HOMO energy level of GIC is higher than that of graphite too. These Lead to that GIC will easier be oxidized.

由于离子键没有方向性，又由于碳层中的π电子是充分离域的，所以碳层不会由于平移而改变其电子结构，金属石墨层间化合物仍具有很好的润滑性；金属失去的电子主要转移到碳层的离域π轨道中，碳层离域电子增多使金属石墨层间化合物的导电性比石墨增强；金属与碳层间的离子键强度比较弱，其晶格能远小于典型的离子晶体，因而金属易从石墨层中脱出；金属石墨层间化合物中的C-C间Mulliken布居值小于石墨中C-C间的值，且金属石墨层间化合物的HOMO能级也高于石墨的HOMO能级，所以石墨层间化合物中的碳原子较石墨更易被氧化。

In Chapter 3 we discuss the effect of electric field on the probability of electron in the two coupled-quantum-dot system.

第四章给出了电子在两耦合量子点体系中的两能级上的几率随时间变化的规律，并讨论了耦合系数的正负对电子在两能级上分布几率的影响。

The HEED, XRD, and XPS results confirmed the forming of intermetallic compounds between silver and rare earth. As far as silver and lanthanum be concerned, the format of intermetallic compound is AgLa.

由此，本文首次提出了稀土元素在稀土金属间化合物中的能量传递模型，认为稀土与银金属间化合物的4f能级位于费米能级附近下方，部分局域化且与导带部分耦合。4f能级与导带能级之间的电子跃迁是稀土元素在Ag-BaO薄膜中传递能量的方式，也是光电发射增强效应的来源，而4f电子的光吸收截面随入射光子能量的增加而增大的特点则是&蓝强&现象的原因。

One of the opinions was to reason that the electron configuration of NO molecule is the same as that of Ol molecule based on the fact that NO is isoelectronic with O2+. In the present paper, we suggest, according to ah initio calculation results in combination with UPS, an ordering of the NO molecule orbital, i. e. 5σ being a weak bonding orbital and lying slightly higher in energy than 1π, corresponding to the case of N2 molecule. The...

本文用NO和O_2~从头计算结果以及NO的紫外光电子能谱相结合的方法说明NO的5σ轨道是弱成键轨道，5σ的轨道能稍高于1π轨道能，也就是说NO的能级次序是与N_2分子相同的；NO与O_2~+虽是等电子体，但是能级次序并不相同，因此由O_2~+的能级次序确定NO分子的电子组态是不妥的。

In chapter 2 and 3, experimentally, using the Angular-Resolved high-resolution fast Electron Energy Loss Spectrometer , at the condition of 2. 5 keV incident energy and 50-60 meV energy resolution, we measured the Optical Oscillator Strength Density Spectra for the excitations of 4p, 4s or 3d electron. The oscillator strengths for excitations of the valent shell 4p electron were obtained, and comparisons were done between presently experimental and previously experimental and theoretical results. The experimental results of different groups agree with each other approximately, but the semi-experientially theoretical results do not match with the experimental results. The delayed maximum in the photoabsorption spectra was discussed. It should arise from the transition of 4p→∈d. For the excitation of the inner-valent 4s electron, the discrepancies for the resonant structures in previous electron-impact results and photoionization results were clarified in present work, which confirms again that the fast electron impact method is suitable to measure the optical oscillator strengths. The autoionization Rydberg series 4s〓ns (n=5, 6, 7) and 4s〓nd (n=4, 5, 6, 7) were identified without ambiguity by the measurement at 0°, 2° and 4°scattering angles. The energy levels and natural widths of the excitations of Kr3d and Ar2p inner shell, including optically allowed and forbidden transitions, were determined. The widths of these inner shell excitations are nearly the same, which was interpreted by the Resonant Auger effect .

在第二章和第三章，实验上，使用角分辨的高能量分辨快电子能量损失谱仪，在2.5keV电子入射能量和50-60meV能量分辨下，测量了Kr原子由价壳层4p到内价壳层4s，再到内壳层3d电子激发的光学振子强度密度谱；得到了价壳层4p电子激发束缚态的光学振子强度，与前人实验和半经验理论结果作了细致的比较，说明几家实验是比较符合的，但半经验的理论计算存在问题；分析了光吸收谱中的延迟极大现象，说明在第一电离阈值以上几个eV范围内的极大值源于4p→εd跃迁产生的延迟极大；对于内价壳层4s激发的自电离区，澄清了前人实验中电子碰撞方法和光学方法在共振结构上存在差异的问题，再一次肯定了快电子碰撞方法是获得绝对光学振子强度的一种好方法；通过在非0°散射角的测量（如2°和4°），清楚地标识了4s电子激发的光学禁戒跃迁自电离里德堡系列4s〓ns（n=5，6，7）和4s〓nd（n=4，5，6，7）；通过在0°和4°散射角的测量，观测并标识了几个新的内壳层光学禁戒跃迁能级，得到了Kr原子3d和Ar原子2p内壳层激发态（包括光学允许和禁戒跃迁形成的）的能级位置和自然宽度，用共振俄歇效应解释了这些内壳层激发态（不管是光学允许还是禁戒跃迁产生的）的自然宽度彼此比较接近的原因。

The concept of equivalent rotationally rigidity is offered and the formula of rotationally rigidity is obtained.

主要做了如下几个方面的工作：对伸臂位于顶部的单层框架—筒体模型进行分析，提出了等效转动约束的概念和转动约束刚度的表达式。

Male cats normally do not need aftercare with the exception of the night after the anesthetic.

男猫通常不需要善后除了晚上的麻醉。