势的

A front part of this paper is special potential function of diatomic molecules, and the other is atomic potential in a field.

本论文将分别就双原子分子特殊势能函数和激光场中的原子势场这两个方面的问题进行研究。

It is a knowledge-based potential and consists of two characteristics: protein main chain polar fraction and dihedral angles.

利用蛋白质主链的极性分数及主链二面角为参量，构建了一种基于蛋白质结构数据库的势函数。

The simulation results show that the structure and energy in the system vary discontinuously at 1585 K in bulk melting process and the solid/liquid interface remains unchanged at 1380 K in the surface melting process.

得到的热力学熔点与实验结果吻合良好，验证了本文所采用方法是正确和有效的，同时也说明了Mishin嵌入原子势适合处理复杂无序体系。

It concludes the relationship of energy of dissociation and vibrating spectral constant.

由于分子势函数完全描述分子结构和分子光谱[2]，而且双原子分子的离解能同振动光谱常数之间有密切的关系[3]。

With this model, we achieve insight into the ion momentum distribution under the combined influence of a two-center Coulomb potential and an intense laser field, and our result shows the significant influence of molecular alignment on the ratio between double and single ionization rate.

研究中我们考察了双中心库仑势及外加场共同作用下的离子动量分布，计算结果同样给出了分子取向对双电离和单电离比率的影响。

The diffraction potential functions are obtained by using the eigenfunction expansion method, and expressions for reflection and transmission coefficients are defined.

首先利用特征函数展开法导出了绕射势函数的分析解并进一步得到透反射系数的计算公式，然后利用边界元方法验证了解析解。

We employ ab initio plane-wave pseudopotential density functional theory to calculate the coordinate,the equilibrium lattice parameters,bulk modulus,shear modulus and elastic constant,and those calculated results agree well with the other experimental data and the theoretical data which have been published.

本文采用平面波赝势密度泛函理论方法计算了PtN2的坐标、平衡态的晶格常数、体模量、剪切模量和弹性常数，计算结果与已有的实验值和理论值吻合较好。

Having a surplus of electrons; having a lower electric potential .

拥有多余的电子；有更低的电势。

The measurement results of the energy levels indicate that the electron affinity of the compound is higher than that of PBD which is the normal electron-transporting material.

测量结果表明，该化合物具有较高的电子亲和势，明显高于常用的电子传输材料2-（4-联苯基）－5-（对叔丁基苯基－1，3，4-恶二唑。

The electron affinity and ionization potential in La 2C n cluster were calculated.

用B3LYP/Lan1 2dz方法优化了La2 Cn(n =- 1 ，0 ，+1 )分子的结构，计算了La2 C的电子亲和势和离化能，并对计算结果进行了讨论。

I can not make it blossom and suits me

我不能让树为我开花

When temperatures are above approximately 80 °C discolouration of the raceways or rolling elements is a frequent feature.

当温度高于 80 °C 左右时，滚道或滚动元件褪色是很常见的特征。