轨道计算

In this paper, after taking over coupling effect between electronic spin and orbital angular momentum, to revise the formula of electronic angular momentum in Bohr's theory, and electronic speed formula is obtained in a single-electron system, and to correct the energy level formula of atomic orbit in Schr? dinger's method by relativistic effect, the theoretical improving formula is built for spectrum fine splitting calculation, the calculated values are in good agreement with experimental ones, and reflect changing law of spectrum fine splitting values.

本文在考虑了电子的自旋角动量与轨道角动量的耦合作用后，通过对Bohr理论中的电子运动角动量的修改，推导出单电子体系的电子速度公式，结合对Schrdinger的原子轨道能级表达式相对论效应修正，从而得出本文的氢及类氢离子光谱精细结构值的理论计算公式，应用此改进公式，所得的计算值与实验观测值符合得很好，计算结果也反映了氢及类氢离子光谱精细结构数据变化的规律性。

The first chapter the content examines including the orbital intensity calculated that reserves the axle seam the computation, in the curve reduces axle's arrangement, the axle festival general arrangement plan, the railroad ballast amount used computation, designs the road section and the station yard cubic meter of earth and stone quantity calculates as well as mixes, railroad cubic meter of earth and stone and orbital project construction organization and budget.

第一章内容包括轨道强度检算，预留轨缝的计算，曲线上缩短轨的布置，轨节布置图的绘制，铁路道碴用量的计算，设计路段和站场的土石方量计算以及调配，铁路土石方和轨道工程的施工组织及预算。

Calculated results showed that in the Ni2MnIn phase, the atomic orbital magnetic moment of Mn dominates the unit cell's magnetic moment, i. e., about 85% of the total magnetic moments of unit cells. The contribution of Ni to the total cell's magnetic moments is about 15%. As to the In atoms, they show a weak diamagnetism in both phases. In particular, the phase transformation of tetragonal martensite results in the decrease in Fermi energy of Ni2MnIn unit cells by 0.495 eV.

计算表明：四方马氏体相变导致Ni2MnIn元胞费米能下降0.495eV；Ni2MnIn结构中，In原子具有弱抗磁性，晶胞磁矩为Mn原子轨道磁矩所主导，约占元胞总轨道磁矩85%，Ni原子轨道磁矩贡献约占元胞总轨道磁矩15%。

This paper presents a static model and the corresponding method for calculating the railway track strength.

轨道强度计算；本文提出一个轨道强度计算的静力模型和相应的计算方法。

So, the aromaticity of acenaphthenyl groups in C_2 gum should be the least. In order to explain the reason, quantum chemical calculation is utilized. The optimized geometrical structrures of condensed aromatics in C_1 gum, C_2 gum and C_3 gum are calculated at B3LYP/6-31G* levels. We find that some phenyl groups in acenaphthenyl groups are coplanar and have the largest conjugated structure.

为了解释其原因，我们利用量子力学方法进行了计算，研究了三种稠环基团在B3LYP／6-31G*基组水平下优化得到的几何结构，发现苊式多苯基苯基中的萘环和中间的苯环共面，电子离域性最大，而其他二者所有苯环都不共面，发生了明显地扭曲；同时，在优化几何结构的基础上，对三种化合物进行了前线分子轨道的分析，利用密度泛函理论方法(density function theory，DFT)计算了稠环基团的最高占有轨道和最低未占轨道之间的能量差，即能隙，发现C_2胶上苊式多苯基苯基的Eg最小，解释了C_2胶具有最好的辐射保护效果的原因。

Then, inhibition mechanism and the relations between inhibition efficiency and molecular structure of inhibition of carbon steel in chlorhydric acid by benzene nitriles and quaternary ammonium salts are studied from microscope through quantum chemistry calculation, and according to the results, theory predicting and proof testing of a benzene nitrile (2-benzo butyl nitrile) are made.

利用Hansch关系的研究结果表明，苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀效率，可用苯腈类化合物氰基氮原子的净电荷密度和分子最高占据轨道能量或分子最低空轨道能量构成的表达式表达。量子化学计算研究结果表明：1、苯腈类化合物在盐酸溶液中对碳钢缓蚀的缓蚀机理可能是：苯腈类化合物分子以其氰基氮原子上的电子提供给铁的3d空轨道，形成配位键；同时铁的3d轨道上的电子提供给苯腈类化合物分子的能量最低空轨道，形成&反馈键&。

This paper focuses on how to calculate GPS satellite orbit parameters through IGS data. Choosing a group of appropriate parameters, and the relationship between satellite position in ITRF and these parameters are founded, and these parameters can be estimated using some successive ephemerides. Three different methods are introduced detailedly.

本文以IGS精密星历为基础，深入研究了利用精密星历计算GPS卫星轨道参数的模型与方法，并对三种不同的计算方案进行了比较研究，其目的是寻找一种合适的计算方法，得到能够正确反映一个较长时间段内(如800天)轨道参数随时间变化的规律。

It is obvious that, in the interface between substrate and diamond film,there exists the lattice strain effect resulting from lattice misfit because ofthe difference between the lattice constants.The lattice strain effect willcause some nonnegligible influences on the processes of diamond films′growth.

在本论文中，我们首次提出了在异质衬底上研究金刚石薄膜生长机理时必须引入晶格应变效应微扰修正的物理思想，并借鉴固体能带应变微扰理论，首次在分子轨道理论框架下建立起计算晶格应变微扰效应的理论，其中包括提出了计算单个化学键应变张量的方法和由分子轨道波函数计算应变微扰Hamilton矩阵元的方法。

Using theory of strength of track structure and vehicle-track coupling vibration dynamic model, we analyze the effects the different thickness of ballast act on relevant track structure parts and deduce the rational thickness of ballast.

本文应用轨道结构强度计算理论及车辆－轨道耦合振动动力学仿真计算模型，分析了不同道床厚度对相关轨道结构部件的影响，得出了合理道床厚度的建议值。

Both of these two methods have to introduced self-consistent field calculation, smoothened Slater type orbitals and Gauss type orbitals instead of precious hydrogen like atomic orbitals are commonly used as the basis sets.

这两种方法都采用自洽场的计算方法，计算过程中都采用光滑化的Slater型轨道或Gauss型轨道代替精确的类氢原子轨道作为基函数。

As she looked at Warrington's manly face, and dark, melancholy eyes, she had settled in her mind that he must have been the victim of an unhappy attachment.

每逢看到沃林顿那刚毅的脸，那乌黑、忧郁的眼睛，她便会相信，他一定作过不幸的爱情的受害者。

Maybe they'll disappear into a pothole.

也许他们将在壶穴里消失