查询词典 binding energy

The values of the binding energy, Fermi energy, bond order, bonding directionality and density of states are calculated and analyzed.

我们应用以前建立的理论，模型，计算并分析了Co〓Ti晶界原子簇的结合能，费米能级，键级，成键方向性，态密度等物理量。

The numerical result shows that the contributions from the interface optical phonon mode with higher frequency and the LO-like half space mode to the binding energy and the Stark energy shift are important and obviously increase with increasing hydrostatic pressure, whereas the interface optical phonon mode with lower frequency and the TO-like half space mode are extremely small and are insensitive to the impurity position and hydrostatic pressure.

数值计算结果表明，高频支界面声子模和类LO半空间声子模对于结合能和斯塔克能移的影响是主要的，且随压力的增加而显著增大，而低频支界面声子模和类TO声子模的作用则很小，且对于杂质位置和流体静压力的变化不敏感。

A high level ab initio method and an ABEEM/MM model had been applied to study the hydronium ion clusters H3O＋(H2O)n (n＝1～6). The low energy geometries had been optimized and the binding energy and the stability had been discussed, revealing the preponderant existence of the local structure of the H3O＋(H2O)3 cluster.

应用高水平的从头计算方法和ABEEM/MM模型，研究了水合氢离子团簇H3O＋(H2O)n (n＝1～6)，优化得到了低能构象，探讨了其结合能和稳定性，显示出H3O＋(H2O)3局域结构的优势存在。

Simulation of Loop domain near active site was carried out with the PROLOOP programm. The initial model was energy-minimized by the 500 steps of steepest descents method and 500 steps of conjugate gradients . The Vanderwal contacts were eliminated, and the energy of the static electric interation and hydrogen binding were adjusted

优化工作用PROLOOP程序，将活性中心附近LOOP前后的有关残基构象进行最佳拟合，并采用GROMOS软件包中的能量优化程序，作500步最陡速降法及500步共扼梯度法进行优化，彻底消除范德华半径重叠，并进行原子间静电和氢键作用的优化调整，最终得到UK-B链最优结构。

The largest binding energy of optimized2 is 53.66 kJmol-1 with the basis set superposition error correction and the zero point energy correction.

NTO_2均以较强氢键结合而成，其中构型Ⅴ、Ⅵ和Ⅶ中均存在两个强氢键O…H-N(O与三唑环C_5相连)，形成八元环结构。

Comparative study of the properties of both ground and excited states of metal-free indoline dyes for dyesensitized solar cells revealed: as the number of rhodanine rings increases, the energy difference between HOMO and LUMO decreases and there is a red shift in the absorption spectrum with the binding energy increased, and the transition dipole moment decreased; Based on an analysis of cha...

对比研究吲哚染料的基态和激发态性质，揭示了随着绕丹宁环数目的增加，HOMO和LUMO的能量差减少，吸收光谱红移，但是束缚能增加，跃迁偶极矩减少；依据电荷差分密度，电荷和能量从苯乙烯转移到吲哚环和绕丹宁；电子空穴相干性主要表现在吲哚环和绕丹宁环，对于吲哚染料系统，存在一个绕丹宁环的体系的激子数目为30个原子，带有两个绕丹宁环的体系激子数目有40个原子。

In the results of the optical properties, these molecular monomers have different HOMO and LUMO energy gap such that there are dual-emission and energy transfer mechanism in solution fluorescence spectrum. In the study of the electrochemical properties, various of triphenylamine derivaties have different oxygen binding site and they make elecropolymerization happen or not. In the applications of the hole-transport materials, the performance of compound 21 is better than other compounds. The electropolymerized-film may have residual cation molecules so they can increase the concentration of hole-transport. Due to this reason , compound 21 is suitable to become hole-transport materials.

在光学研究方面，由於目标化合物内单体的HOMO及LUMO能阶差异，使得在溶液萤光放射上有双发射及能量转移的情形发生；在电化学研究方面，不同的三苯胺衍生物由於氧基的位置不同，使得取代基在间位的化合物有不错的电聚合效果；而元件的应用上，具有咔唑基团的化合物21由於在形成电聚薄膜后，可能有残余的阳离子态化合物，使得电聚薄膜内的电洞数浓度较高，因此与其他元件相比之下，有较低的启动电压和不错的元件效率。

In the paper, what are introduced at first are the energy dispersions of quantum well, the interband transition and the exciton binding energy. Also some fabrication methods of GaN-based quantum well are mentioned.

首先，在第一章中介绍了量子阱的基本能带结构，带间跃迁以及激子束缚能，并简单介绍了几种量子阱的制备方法。

And we give the effects of the barrier height on fractional dimension, exciton ground energy and binding energy.

另外，非对称方势阱中的激子结合能随阱宽的减小而增大，且随一侧势垒的增大而增大。

Firstly, the principle and method of designing the combustion characteristics ofsmall grain-binding high-burning-rate propellant are analyzed and discussed, theburning behaviors and energy characteristic of the component content and binder andsmall grain propellant are respectively calculated by the estimating burning rateprocedure based on the chemical structure and characteristic of propellant, and theREALthermodynamics system software. The selection principle of component contentwhen designing the burning behavior and energy characteristic is analyzed.

首先，分析讨论了小球粘结高燃速推进剂燃烧性能设计原理及方法，采用基于推进剂化学结构与特征反应关系的燃速预估程序和REAL热力学系统软件分别计算了组分含量与黏结剂和小球药燃烧性能、能量性能的关系，分析了推进剂燃烧性能、能量性能设计时组分含量的选择原则。

You can snipe the second and third union leaders from this position.

您可以鹬第二和第三工会领袖从这一立场出发。

Aiming at the currently shortage of XML streams quality detecting, this paper proposes a new forecasting method of XML streams quality by least squares support vector machines, which is used the method of XML keys' vector matrix as windows, and vector product wavelet transform to multilevel decompose and refactor the XML streams series, that can fulfill real-time checking demand of XML quality, and ensure constraint, consist- ency and integrality. For even more adapting net load, it proposes a control strategy by weight and adaptive adjustment to ensure XML streams quality.

针对当前XML数据流质量检测存在的不足，提出构建XML键的矢量矩阵作为窗口，利用矢量积小波变换多级分解与重构XML数据流，再结合最小二乘支持向量机对XML数据流质量进行预测的一种方法，满足XML数据流质量重构时实时检测的要求，保证XML数据的约束性、一致性与完整性；为了更好的适应网络负载，采取加权与自适应窗口调整等调度策略充分保证XML数据流的质量检测。