原子密度

Moreover for derivatives of benzimidazole, density functional theory method calculations of the structure, atomic charge distributions and electronicspectra have been performed at B3LYP/6-311G*~* level. The results of the calculationshave been compared with experimental data and they are found to support each other,which provide useful information for the further study on derivatives ofbenzimidazole.

并运用密度泛函理论在B3LYP／6-311G~**料水平上，对化合物的优化几何、原子电荷分布及转移、电子光谱以及及在不同温度下的热力学性质进行了计算，从而为苯并咪唑类化合物的进一步研究提供了有价值的参考和理论数据。

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。

Moreover, the inner cone has the characteristic of Lewis basis with high electron density because of the lone-pair electrons of oxygen atoms stretching towards it and can form inclusive compounds with varied compounds. The special structure of CD is very important to separate and analyze enantiomers, which has become the most important mainbody of super-molecular chemistry and greatly improved the developments of bioscience and pharmaceutical chemistry.

环上具有多羟基，具有亲水性。O原子的孤对电子朝向内腔，使内腔具有高的电子密度，具有Lewis碱的特征，能和多种化合物形成包合物，这种结构因素在手性识别上起作用，目前它已经发展成为超分子化学最重要的主体，对促进生命科学和药物科学的发展具有重大意义。

Understand the atomic structure,the interaction between charged particle and photons with corporeal.

了解原子结构，带电粒子及光子与物质的相互作用的几个过程及电离密度与射程的定义。

The chemisorption of Fe adatoms on the ideal Si(001) surface andAu-passivated Si(001) surface are considered.

通过对Fe原子在不同位置的吸附能，吸附体系与清洁表面的层投影态密度以及电子转移情况进行计算。

The research on N_4 to N60 have been also stated in this study. Gas reaction method, liquid electrolyzing method and Chemosynthesis method have been used to synthesize polynitrogen clusters and find the optimal reaction conditions in this paper.

本文综述了高能密度材料的发展历史、性能特征以及应用前景，并总结了人们在实验和理论两方面关于N_4到N_(60)的各种可能稳定存在的氮原子簇的研究成果。

At those high densities, the atoms frequently collide with each other.

在那么高的密度下，原子之间经常相互碰撞。

In the titration experiment of NMR and IR spectroscopy, we can understand how sensors binding with metal ions: the two carbonyl group and crown ether group cooperated in binding with metal ions. Furthermore, by altering the "oxygen" atoms of crown ether to "sulfur", we can change the binding affinity to the soft metal: cupper. It shows 60-fold enhancement of fluorescence.

在化合物2中，我们引进了硫原子在冠状醚中，则应对电子密度较低之金属有较好的结合能力，实验结果显示了此分子对铜离子有相当好的选择性和结合能力，萤光增加可达60倍；同时由红外光吸收光谱和核磁共振光谱滴定实验可确知，香豆素衍生物上的两个羰基对金属离子的选择性及结合上扮演相当重要的角色。

But due to the rate of disentanglement and entanglement between atom and field becomes more rapid, the distances oscillate more rapidly within each period.

但由于光场与原子的纠缠和退纠缠速率加快，密度算符间距在每个周期内振荡加剧。

By use of some atom parameters in optical-field-ionized plasmas obtained from the extended Cowan program based on Maxwell to suit any electron distribution with the help of additional program, the peak gain coefficient of Ni-like Kr system is calculated for the ion densities of 1×10 17 cm -3 and 3.2×10 17 cm -3 respectively after considering Doppler broadening and natural broadening.

利用自行编制的辅助程序将原来仅以麦克斯韦分布为基础的Cowan程序推广到适用于任意电子能量分布情形下获得的光场感生电离等离子中的一些原子参数，在考虑多普勒加宽和自然加宽，对离子数密度分别为1×1017cm-3和3.2×1017cm-3的情况下的类镍氪系统的增益系数进行了估算，理论上的峰值增益系数为14cm-1、141cm-1。

Since historical times,England ,where the early inhabitants were Celts, has been conquered three times .

从有历史以来，英国，在此地早期居住的是凯尔特人，已经被征服了三次。

Bluetooth OBEX File Transfer Enables the sending and receiving of files on your phone via Bluetooth.

蓝牙OBEX文件移动允许经过蓝牙传送和接受文件。。。。