电子能级

The second part of this thesis mainly deals with the classification problems of heavy element atomic spectral energy levels.

本文的第二篇论述了将模式识别-人工神经网络方法的PCA-BPN（主成分分析-反传神经网络）和PLS-BPN应用于CmⅠ、UⅠ、CmⅡ等重元素原子光谱能级的分类研究工作，明确指认了许多前人应用早期模式识别方法以及CPN方法无法确认或错误指认的未知能级所属的电子组态，取得了较好的效果。

The excited electron jumps to a higher energy level and falls back to a lower level, emitting a photon with a given energy.

被激发的电子首先跃迁到更高的能级，然后回落到较低能级，同时辐射一个具有一定能量的光子。

Based on a method of operator and an analysis of Landau engener level , this paper obtains the characteristics of 2D electron gas.

应用算符的方法及通过朗道能级的分析，得出了二维电子气的能级特性，由此通过态密度、简并度的讨论，研究了半导体超晶格量子阱的原理及其广泛的应用。

The deformed metal-SWNTs and metal-TCNTs can be transformed to semiconductor or insulator due to deformations resulting to variation of the atomic structure and the nearest-atom transfer integral having relation with the directions.Based on the Boltzmann transport equation and n - electronic energy dispersion relations for individual SWNTs, the theoretical model caculating the current and conductance of the SWNTs is deduced. The low-temperature conductances of undoping or doping SWNTs are studied numerically, the calculated results show that, for the doping SWNTs, the conductance is quantized, i.e.

我们从Boltzmann方程出发，并结合SWNTs的能量色散关系，导出了计算手性SWNTs电导或电流的理论模型，并分别对非掺杂和掺杂SWNTs的低温电导或电流进行数值计算，结果表明：对于非掺杂的SWNTs，其电导是量子化的，即电导随偏压或电子输运能量变化呈跃变的台阶式结构，这些结构随管径增大或温度升高变得不明显；对于掺杂SWNTs，当偏压为某些特定值V_i时，传导电流有跃变，且传导电流的大小、跃变周期及跃变幅度等不是完全由掺杂后的电子浓度决定的，而与管半径R及掺杂后Fermi能级附近的电子态密度有直接关系，随着温度的升高和管径的增大，跃变结构趋于平滑。

The energy levels of free metallic ion were calculated with a 13 parameters model including the 2-body and 3-body interactions. The Stark energy levels of crystal field were calculated using the model proposed by Newman based on 1 electron orbital approximation The f-f oscillator strength calculation includes the contribution of electrostatic-induced, ligand polarization, vibronic-induced, magnetic dipolar transitions.

其中，自由f离子能级计算采用包括双电子与叁电子组态相互作用的二三参数模型，晶体场Stark分裂计算采用单电子轨道近似，用Newman角叠加模型计算晶体场参数。f-f跃迁振子强度计算包括静电诱导偶极跃、配体极化偶极跃、振动诱导电偶极跃迁及磁偶极跃迁的贡献。

It is shown that the electron density of each lattice point is the same although the electron state density varies with the lattice point.And the chemical potential is equal to the atomic energy level as well.

计算结果表明，虽然各态的电子态密度随格点位置变化而变化，但在任意温度情形下，各格点处的电子密度是相同的，纳米晶体颗粒电子的化学势等于格点原子能级。

Doped high consistence Co can't increase the density of defect levels. ZnO doped Fe is different from doped Mn or Co totaly, the density of photoelectrons anddefect levels aren't reduced obviously. It's probably related the valence of Fe in crystal,general think trivalence of Fe, and form donor levels in ZnO.

Fe掺杂的ZnO完全不同于Mn、Co掺杂，其光生电子密度没有因掺杂出现明显的降低，即缺陷能级密度没有降低，这可能和掺入ZnO所呈现的价态有关，一般认为Fe为三价态，在ZnO中形成施主能级。

Using the one-atom theory, the electronic structures of Pt-electrocatalyst with fcc structure was determined as follows:(5dn)6.48 (5dc)2.02 (6sc)1.48(6sf)0.02. Compared to the result obtained by the first-principle method such as FP-LMTO, CASTEP, their results are in good agreement with each other. Comparing the calculations of physical properties such as lattice constants, cohesive energy and bulk modulus by OA method and first-principle method, the result obtained by OA method is in excellent agreement with experimental value, but the result obtained by first-principle method is not accordable. The relationship between the electronic structures and catalytic performance was explained qualitatively by OA method and first principle method according to its electronic structures. Because the d-orbital vacancies increases and static density is high around Fermi energy band, Pt has good catalytic performance.

摘 要：依据纯金属单原子理论确定面心立方结构电催化剂Pt的电子结构为(5dn)6.48(5dc)2.02-(6sc)1.48(6sf)0.02，与采用第一原理的FP-LMTO和CASTEP等方法所计算的电子结构相比较，其结果非常相近；由OA理论和第一原理方法计算的晶格常数、结合能、体弹性模量等物理参数进行比较，OA理论计算的结果与实验值较符合，而第一原理方法计算的结果与实验值相差较大；在此基础上用OA理论和第一原理方法研究了Pt的电子结构与催化性能的关系，由于d带空穴增多和费米能级附近态密度较高，导致金属Pt的催化性能很好。

The intensity ratio of TO and LO inMCT was observed to be different. Such difference was explained in terms of the different Ramangeometry arrangement.〓. The laser-induced micro-photoluminescence in the range of 1000～5000〓(1.34eV～1.83eV) was found for the first time in LPE MCT epilayer. The center of photoluminescence wasat 2750〓 or 1.62eV and the FWHM of luminescence was 2000〓 or 0.25eV. We assume thatthe photoluminescence is due to recombination of electron from an anion vacancy resonance levelto the top of valance. In addition, new Raman shift was observed at 750〓 in LPE MCTepitaxial film.〓. The laser-induced micro-photoluminescence with quasi-periodic structure was observed forthe first time at room temperature in one of MOVPE MCT epitaxial film samples. The range offluorescence was from 1.46eV to 2.21eV, i.e., 1.73eV above the conduction band edge.

2首次在LPE生长的碲镉汞外延薄膜的显微Raman谱中，在1000～5000〓范围发现了激光激发显微荧光，该荧光的发光范围换算为电子伏特标度为1.34eV～1.83eV，荧光的发光中心大约位于2750〓，即1.62eV，发光的半峰高宽约为2000〓或0.25eV；指出该显微荧光来源于碲镉汞薄膜中的阴性离子空位共振能级的激光激发发光；观察到了碲镉汞外延薄膜中一个新的Raman散射峰，位于750〓位置； 3首次在一块用MOVPE方法生长的〓Te外延薄膜的显微Raman谱中，发现了1.46eV至2.21eV范围并伴随有周期结构的显微荧光峰，该发光峰对应的能带中心位于〓Te材料导带底上方1.73eV，通过研究得出样品在1.46eV至2.21eV范围的显微荧光峰是由于改进 MOCVD 生长工艺，提高了碲镉汞外延薄膜的结构质量所致；通过分析指出该显微荧光来源于外延层中的阴性离子空位的共振能级发光。

The obtained full vibrational spectrum not only reproduce known experimental energies,but also give all high-lying vibrational energies which may be difficult to obtian experimentally.

得到的完全振动能谱既重复了已知的实验能级，又给出了尚没有实验数据的高振动激发能级的正确数值，获得的各电子态离解能精确地符合实验值。

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。