电子价

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。

Fe〓 is the source of electron in the process of reductive dechlorination and RCl is the acceptor of electron.

在零价铁对氯代烃的还原性脱氯过程中，零价铁是主要的还原剂，起到电子源的作用，氯代烃起到氧化剂的作用，是电子受体。

Calculations indicate that Ni-Ni interaction in Ni81B19 alloy is stronger than metallic bond in pure Ni. However, the Ni-Ni interaction in pure Ni is stronger than that in Ni80P20 alloy. Direct B-B contact in Ni81B19 alloys appears in our simulation, however no direct P-P contact in Ni80P20 alloys is found.

其次，在Ni的d电子和B的p电子之间存在着强烈的相互作用，形成Ni原子和B原子间的强共价作用。B和P的加入后使催化反应中的活性位Ni的活性d电子数增加，在合金中起修饰作用。

Upon this we measure the conbination energy spectrum and momentum spectrum of valence orbital electron of C2H6. furthmore we get the isolation spectrum of valence orbital electron of N2 and C3H8 for the first time.

在此基础上，测量得到乙烷分子(C_2H_6)价轨道电子的结合能谱和动量谱，并用EMS方法测量得到氮分子(N_2)和丙烷分子(C_3H_8)价轨道电子的电离能谱。

For two possible geometric structures,square and regular tetrahedron,the electronic structures of ground state and structure parameters of the O_4,O-_4 and O+_4 are calculated according to the principle of minimum energy.

计算了2种可能的空间结构——正方形和正四面体，分别得到了这2种结构的中性分子O4，正一价分子O+4和负一价分子O-4的基态电子结构，并根据能量最低原则确定了各自的结构参数，从而得到了O4分子2种结构的基态总能量、一价电离能及电子亲合势能。

On the basis of intrapair and interpair correlation model, we have calculated the pair correlation energies of different kinds of systems, analyzed the changing rules of correlation energies of various electron pairs, and developed a reasonable and simple scheme called "Separating Large System into Smaller Ones". The basic idea of this scheme is that the correlation energy contributions of actual components in the ionic compound can be obtained using the correlation energy of ions with integer charge as the boundary conditions and incorporating the HF wave function or the distribution of electron cloud, then the total correlation energy of the system can be estimated by linearly summarizing the correlation contributions of these components.

在对内对间电子相关能理论模型的基础上，进行各类型化学键分子体系电子相关能的计算，分析电子对相关能的变化规律，建立合理的、&化整为零&的电子相关能简捷计算方案，其基本思想是对于离子键体系以整价离子的电子相关能为边界条件，通过HF波函数或电子云分布求得大体系中实际离子的电子相关能后，进行线性加和，即&化整为零、聚零为整&的思想。

On the bases of a solid solution hardening model, and considering the solubility of isoelectronic impurities in InP crystals and the elastic misfit arised from the differences of the tetrahedral radii between added impurities and host atoms, the pinning forces as large as 〓 have been obtained for isoelectronic impurities in InP.

以InP单晶中的等电子杂质为例，根据固溶强化模型，考虑了等电子杂质在InP单晶中的溶解度以及掺入杂质与基质原子之间共价半径之差引起的弹性失配，计算了这些杂质在InP中对位错的钉扎力可达10〓～10〓达因/厘米〓，从而很好地解释了等电子杂质降低位错密度的作用。

Melting point 3410 ℃, boiling point 560 ℃, relative density of 1935, F the external electronic structure of 5d46s2, in the chemical reaction time is very easy to lose 1-6 electronic, but also can get 1-2 electronic, so oxidation number of 0,± 1,± 2, 3, 4 , 5 and 6, with 6 price of the most stable compounds, such as WO3 does not dissolve in water, the air will form in the tungsten trioxide thin protective layer of tungsten, tungsten with fluorine at room temperature, chemical combination, red hot when there is no moisture and Bromine iodide together, red hot when you can and water reaction WO3, at room temperature reaction of tungsten with aqua regia, but the hot concentrated hydrochloric acid and sulfuric acid can only be played with its weak response, but molten nitrate, nitrite, too Hydrogen peroxide, sulfur steam, steam and other phosphorus can play intense reaction, high temperature can not be carbon, boron and silicon reaction of binary compounds, widely used in industrial tungsten steel and tungsten carbide, pure tungsten filament is used to the system, and X-ray tube Tube heating components, semiconductor components can be prepared tungsten silicide, tungsten industrial production is white or black tungsten ore tungsten ore refining.

熔点3410℃，沸点560℃，相对密度1935，F外围电子结构为5d46s2，在化学反应时很容易丢掉1—6个电子，也能得到1—2个电子，所以氧化数为0、±1、±2、＋3、＋4、＋5和＋6，以＋6价化合物最稳定，如WO3不溶于水，空气中的钨会形成薄层三氧化钨保护层，钨能与氟在室温下化合，红热并无潮气时能与溴、碘化合，红热时还能和水反应生成WO3，室温下钨可与王水反应，但热的浓盐酸和硫酸只能与其起微弱反应，但对熔融的硝酸盐、亚硝酸盐、过氧化氢、硫蒸汽、磷蒸汽等能起激烈反应，高温下不能与碳、硼和硅反应生成二元化合物，工业上广泛使用钨钢和碳化钨，纯钨用来制灯丝、电子管和X射线管的发热元件，硅化钨可制半导体元件，钨工业生产是将白钨矿石或黑钨矿石精炼。

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 formal potentials in cyclic voltammograms of these 3+ valence complexes are followed: Co〓-TPPS (-0.08V )＞Fe〓TPPS (-0.14V)＞Mn〓-TPPS (-0.23V). The electrochemical reaction of Mn〓-TPPS is reversible, and both of Co〓-TPPS and Fe〓-TPPS are quasi-reversible. The standard heterogeneous rate constants of Co〓-TPPS and Fe〓-TPPS were determined to be 1. 4×10〓cm/s and 1.4×10〓cm/s respectively. The rates of electrode reaction are as followed: Mn〓-TPPS＞Co〓-TPPS＞Fe〓-TPPS, e.i. Mn〓-TPPS is the most easily oxidized by the dissolved oxygen, and Fe〓-TPPS is oxidized slower than Co〓-TPPS. Ni〓-TPPS can not be oxidized. It is considered that oxygen plays an important role in the valence change of central metal atom and the rate of electron transfer in some metalloporphyrins.

三价金属卟啉络合物在循环伏安图上可得到三价到二价的还原和氧化响应，电极电位从大到小排列为：Co〓-TPPS(-0.08V)＞Fe〓-TPPS(-0.14V)＞Mn〓-TPPS(-0.23V)，电极反应可逆性也不相同，Mn〓-TPPS是可逆过程，Co〓-TPPS、Fe〓-TPPS是准可逆过程，实验测得Co〓-TPPS的标准电极反应速率常数ks＝1.4×10〓cm/s，Fe〓-TPPS的ks＝1.4×10〓cm/s，电极反应的速率从大到小为：Mn〓-TPPS＞Co〓-TPPS＞Fe〓-TPPS，即Mn〓-TPPS最容易被溶解氧所氧化，Fe〓-TPPS被氧化的速度最慢，Ni〓-TMPyP不能被氧化，因此我们认为溶解氧对金属卟啉中心离子的价态和电子转移速率起着重要作用。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。