轨道计算

According to the obtained results, the differences and variations of FMO energy-levels for the three tensioned C240 molecules were discussed.

根据计算结果，讨论了三种C240分子拉伸力学特性的差异，以及前线分子轨道能级在压缩过程中的变化。

The influences of the structural and movement parameters of the arc-track-type flexible holding and conveying mechanism and the sugarcane stalks geometric parameters on the conditions of sugarcane stalks outward windrowing, windrowing angle and distance were analyzed.

对甘蔗在夹持输送终点抛出后和着地时的运动学进行了理论分析，并建立了数学模型，推导出了甘蔗向外铺放的条件，以及甘蔗铺放距离、铺放角的理论计算公式，分析了圆弧轨道式柔性夹持输送装置结构参数、运动参数、甘蔗几何参数对甘蔗向外铺放、铺放距离、铺放角的相互影响规律；对甘蔗在夹持输送过程中的受力情况进行了理论分析，建立了甘蔗在夹持输送装置中所需最小夹持力模型，以及甘蔗质心距柔性夹持元件上端最大距离模型。

A three-dimensional finite element spatial mechanics model for calculating the additional longitudinal force transmission between continuously welded rails and high-speed railway bridges is established by using solid element to simulate bridges as well as pier and abutment,using space beam element to simulate rails,using spring element to simulate the link between bridges and tracks as well as pier and abutment.

采用实体单元模拟桥梁及桥梁墩台、空间梁单元模拟钢轨、弹簧单元模拟桥梁与墩台及轨道之间的连接，建立梁—轨纵向相互作用三维有限元空间力学模型。以丰沙线永定河单线铁路桥梁、秦沈线沙河双线铁路桥梁对其进行计算验证。

Railway crushed stone ballast dynamic stiffness and damp are important parameters of dynamic simulation of track structure.

道床动刚度和阻尼是轨道结构动力仿真计算的重要参数。

By using the programs, a typical train—bridge system's vibration is calculated.

并且对高架轨道交通典型区段的车辆—桥梁体系进行了计算分析。

In the second part, quantum chemical AM1 methods were employedto theoretically investigate the electronic structures of maleic anhydride in ground- and excited-states. On basis of the frontier orbital theoryand three bonding principles, the possibility of reaction of active α-hydroxysuccinic anhydride carbanion and active α-hydroxy-succinic anhydride radical on polymerization process of MArespectively by alkali catalyst and by hydroxyl radical was discussed. Theanionic and radical polymerization of MA discussed also. Theoreticalstudies show that both polymerization products of MA are in the chainstructures, corresponding to the experimental findings.

第二部分用量子化学AM1方法，计算研究了马来酸酐的基态和激发态电子结构；应用前线轨道理论和成键三原则分别探讨了碱催化条件下和羟基自由基引发下马来酸酐均聚合过程中α-羟基丁二酸酐碳阴离子和α-羟基丁二酸酐碳自由基活性中间体参与反应的可能性及由它们引发的马来酸酐阴离子聚合反应机理和自由基引发聚合反应机理；理论研究表明马来酸酐的均聚合产物均为链式结构，与实验事实相相符。

The electronic density of states revealed the covalency properties mainly resulted from the overlapping of O 2p and Si 3p band.

基于电子态密度计算和分析，表明这两种硅酸盐的基态性质主要由O 2p轨道电子的分布决定。

The calculated results of present work show better agreement than those of the previous studies with the observed values. It can be found that the contributions to the EPR parameters from the ligand orbitals and spin-orbit coupling interactions cannot be neglected for the systems with significant covalency.

理论结果与实验符合得很好，且比前人的计算，尤其是g和A有明显的改进，说明对这类共价性较强的体系，配体轨道和旋轨耦合作用的贡献不能忽略。

It will decrease when the pointing angle increases,and vice versa.By giving a pixel size of 20 μm for a detector,an orbit altitude of 600 km and a beam deflexion angle low than 30° for the imaging spectrometer, the effective focal length of the telescope was calculated(400,470 or 435 mm),and the relation curves between the relative ratios of ground resolution and the beam deflexions were presented.

给定成像光谱仪探测器像元尺寸为20 μm，飞行轨道高度为600 km，光线摆角≤30°，以星下点、最大摆角和整个运动补偿段地面分辨率中值为30 m为依据来计算望远系统的焦距，求得望远系统焦距为400、470、435 mm，并给出了此时的地面分辨率相对比值与光线摆角的关系曲线。

Properties of frontier orbital of xanthogen formates and ethoxycarbonyl thionocarbamates, including HOMO energy, shape of HOMO and atomic HOMO density, were calculated with quantum chemistry programs GW03 and FUJISTU CAChe. According to the results, the relationship between selectivity of such two kinds of collectors and their quantum chemical indices was investigated to discuss the feasibility of applying them in screening chalcopyrite collectors.

摘 要：利用量子化学软件GW03和FUJISTU CAChe计算黄原酸甲酸酯类、乙氧羰基硫氨酯类黄铜矿捕收剂的前线轨道的性质—HOMO能量、HOMO形状以及药剂组成原子的HOMO密度，并结合这两类药剂的浮选结果研究这些量化参数与药剂选择性之间的联系，探讨这些参数作为选择黄铜矿捕收剂判据的可行性。

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