进一步研究分子的电子结构。
一是分子的电子结构，二是分子和金属表面的相互作用。
It is the electronic structure of molecule and the interaction between molecule and metal surface.
单一有机分子的电子结构被用来作为有机聚分子结构的电子行为的指南。
Electronic structure of a single organic molecule is used as a guide to the electronic behavior of organic aggregate structures.
电流公式中的透射系数是和分子的电子结构以及分子与金属的相互作用能有关的。
The transmission coefficient in the current formula is relevant to the electronic structure of molecule and the interaction between the molecule and the metal.
然后又考虑了溶剂效应对分子电子结构的影响，计算了溶剂效应下分子的电子结构。
The solvent effects on geometrical and electronic properties of pNA molecule are further considered.
用AM1 方法计算了20 个卤素及三卤甲基侧取代氮、硫杂冠化合物分子的电子结构。
The electronic structures of 20 nitrogen, sulfur heterocrown ether compounds with side substitute of halogen and trihalomethyl have been calculated by means of AM1.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
这些圆盘为那些被光子撞击时能产生电子的分子(它们集成的结构叫做反应中心)提供结构支撑。
These disks provide structural support for other molecules that actually respond to light, in structures called reaction centers, which release electrons when struck by particles of light.
在先前的研究中得到其原子水平上的结构，精确的结构特性允许他们用激光脉冲瞄准目标分子，并且只持续千万一份之一秒以使分子处以单电子自旋状态。
That precise characterization allowed them to target molecules with laser pulses lasting for one-quadrillionth of a second, or just long enough to set single electrons spinning.
高分子材料电子结构的孔隙内通常应该包含一个电子，但是OLED的高分子材料的电子结构孔隙内却没有电子，因而形成了空穴。
These holes are gaps in the polymer’s electronic structure where an electron ought to be, but isn’t.
高分子材料电子结构的孔隙内通常应该包含一个电子，但是OLED的高分子材料的电子结构孔隙内却没有电子，因而形成了空穴。
These holes are gaps in the polymer's electronic structure where an electron ought to be, but isn't.
其中还涉及X射线衍射、电子显微镜及其他仪器的使用，以检测材料的分子结构。
The program includes use of X-ray diffraction, electron microscopy, and other techniques for testing materials on the molecular level.
天使的发丝和外星果冻就是这种空气的临时结构，当各种分子外部的电子结构暂时被改变之后形成的。
The jell of Angel Hair or Star Jelly is such a temporary structure of air, created when the various molecules have their external electron structure temporarily altered.
现在，来自曼彻斯特大学的一个研究小组利用高超的电子显微镜技术揭示了这两种胶原纤维的薄层的分子结构。
Now, a team from the University of Manchester has used sophisticated electron microscope techniques to uncover the molecular structure of the thinner of the two types of collagen fibrils.
同时采用量子化学的方法对活性构象模板分子电子结构作了讨论。
In the paper the electronic structures of the template molecules are discussed through quantum chemistry calculation.
然后以此空间构型为基础，用“团簇埋入自洽计算法”计算氨基酸在以水分子为外势条件下的电子结构。
Then, based on the structure, the electronic structure of amino acid with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method.
那么，我们的第二步，按照路易斯结构的规则，应该是判断在整个分子中，包含多少个价电子。
So, our second step, as we go through our Lewis structure rules, is to figure out how many valence electrons we have in our entire molecule.
电子显微镜技术揭示了SZLF和DALF的分子结构，阐明了两者蛋白均由蛋白壳和铁核组成。
Using the electron microscope, the molecular structure of both SZLF and DALF could be observed showing that both proteins consisted of a protein shell and iron core.
推证了反应历程，研究了原料及产物的分子结构与电子效应关系。
The mechanism of this reaction and the relationship between electron effect and molecular structure of the raw material and the products were investigated.
这种分子的结构能在电子显微镜下观察到。
The structure of molecule can be seen under an electron microscope.
路易斯结构规则的第三步是，找出让分子中每个原子的价壳层，都排满应该需要多少个价电子。
Step three in our Lewis structure rules is to figure out how many electrons we would need in order for every single atom in our molecule to have a full valence shell.
金属离子对周围分子的作用主要取决于其半径、电荷和及电子层结构。
Metal ion has effects on the surrounding molecules depends on its radius, the charge and the structure of electron shell.
得到了它的电子结构，包括分子丛轨道能量本征值谱、态密度、电荷转移等等结果。
It's electronic structure, including spectrum of the ground state valence levels, density of states, and the charge transfer between adsorbate and substrate, is obtained.
随着电子计算机技术的飞速发展，密度泛涵理论(DFT)方法在研究分子的结构与性能方面的应用日益广泛。
With the rapid development of computer technology, Density Functional Theory (DFT) is widely used to research the molecule's structure and properties day by day.
主要从有机化合物的结构出发，分析和判断了电子效应、杂化方式及空间效应等因素对有机分子酸碱性的影响。
From structure of organic compounds, this paper analyses and discusses impact of acids basing activity of organic molecules about electronic effect, hybrid method and steric effect.
采用PSHONDO- SCF全电子从头计算程序，对丙二烯分子的两种不同对称性构型的电子结构进行计算。
Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.
本文通过对孤对电子效应的研究来阐明孤对电子在分子结构和化学反应上的重要性。
In this paper, importance of the lone pair electrons in molecular structure and chemical reaction is expounded by effect of the lone pair electrons.
对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、“价键理论”和“分子轨道理论”进行了分析处理。
This paper analyzes shell electron pair repulsion theory , valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds.
对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、“价键理论”和“分子轨道理论”进行了分析处理。
This paper analyzes shell electron pair repulsion theory , valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds.
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