查询词典 orbital electron

It is found that the nature of the interaction between CO and Pd(110) surface by population analysis and DOS analysis what the 5σ orbital of CO and the d orbital of metal formed electron donation; and the 2π* orbital of CO and 4s and 3d orbital of metal formed electron back- donation.

通过布居数分析和态密度分析发现， CO 和 Pd(110)表面的相互作用，主要是 CO 的5σ轨道和金属原子的 d 轨道形成5σ-d 配位键；同时 CO 的2π*轨道和金属原子的4s 和3d 轨道形成反馈键。

According to the difference of 2p orbital electron binding energy of Ti obtained from XPS before and aftercoating, it can be inferred that Si and Al in the coating layer arecombined to TiO2 surface through chemical bond.

从XPS谱中钛的2p轨道电子结合能推测，包覆层的硅和铝是以化学键结合于TiO2表面。

The advantages of the hybrid CIS-DFT method are that it can determine the symmetry of molecule and the correct order of excitation as well as the Molecular Orbital electron configuration;thereby the electronic excitation states of ethylene are easily derived, and most of them are in agreement with those obtained in experiments or references.

CIS-DFT的优点在于能确定外场下分子的对称性，给出正确的激发顺序以及分子轨道的电子组态，由此导出乙烯分子的激发态，结果与实验一致。

The conductance characteristics of the pentacene molecular tap with the metal electrodes has been researched theoretically by considering only one π orbital electron per carbon atom.

在考虑到Pentacene分子的碳原子中的唯一个活跃的π电子的情况下，从理论上研究了两端接有金属电极的Pentacene分子带的Ballistic传导特性。

From the optimized interlayer distances atomic net charges, Mulliken overlap populations and orbital electron numbers.

从优化层间距、原子净电荷、Mulliken重叠布居、轨道电子数等角度讨论了A-GIC和AE-GIC的电子结构与成键特性。

Upon this we measure the conbination energy spectrum and momentum spectrum of valence orbital electron of C2H6. furthmore we get the isolation spectrum of valence orbital electron of N2 and C3H8 for the first time.

在此基础上，测量得到乙烷分子(C_2H_6)价轨道电子的结合能谱和动量谱，并用EMS方法测量得到氮分子(N_2)和丙烷分子(C_3H_8)价轨道电子的电离能谱。

The results show that the sturcture of each of Tin clusters is obtained by capping one Ti atom to the Tin-1. The Natural bond orbital analysis show that the 4s , 4p, 4d orbitals hybridizes with 3d orbital, and about one electron transfer from 4s orbital to 3d orbital. Moreover, the electrons also transfer between different atom. The results also indicate that the average bond length of clusters were determined by the 4d and 3d orbitals except Ti7. But for Ti7, the average bond length only depend on 3d orbital.

研究结果表明： Tin(n=2~7)团簇都依带帽的形式在前一个团簇的结构基础上加一个原子变化而来；通过自然轨道分析发现，团簇原子的轨道存在sp-d杂化，有大约一个电子从4s转移到了3d，原子之间亦存在电子转移，而且除Ti7外，团簇键长由最外层4d轨道电子和3d轨道共同决定，在Ti7中，团簇键长由3d轨道决定。

The performance and mechanism of corrosion inhibitions of POCA were studied bymethods such as weight-loss, electrochemistry, EDS, XPS and quantum chemistry. It isfound that POCA is cathodic corrosion inhibitor, having synergistic effect with HEDP andZn~(2+). The P and O atoms of phosphono have important electron density contribution toHOMO orbital and the electron gross orbital population is bigger than 1, so it is easy toform absorbing location between phosphono and metal resulting in good corrosioninhibition on mild steel.

通过利用失重法、电化学方法、扫描电镜、X光电子能谱、X-射线能谱和量子化学方法研究膦酰基羧酸的缓蚀性能及其机理，发现POCA是一种阴极型缓蚀剂，与HEDP、Zn~(2+)具有优良的协同增效作用；POCA分子中的膦酰基基团的P原子和O原子对HOMO轨道电荷密度贡献较大，且其轨道电子布居数均大于1，因此比较容易通过膦基与金属形成吸附位而对碳钢具有良好的缓蚀作用；对铜合金具有一定的腐蚀作用，但腐蚀作用比HEDP等有机膦药剂要小得多，同时与BTA具有优良的相容性，添加1mg／L的BTA则可以有效地防止铜合金的腐蚀。

This showed that the main peak position of the transmission light is between 530-540 nm, and the color saturation is about 80%. The dense green color of the uvarovite sample is caused by its higher color saturation. The theoretical analysis of the mechanism of the green coloring of uvarovite indicates that the transition of 3d-orbital electron in the Cr(superscript 3+) is responsible for the green color.

采用紫外－可见光分光光度计对样品进行吸收光谱测试，对其颜色指数进行了定量分析，所得样品颜色的主波长为530~540 nm，饱和度为80%左右，进而分析了钙铬榴石的颜色主要由Cr(上标 3+)引起，其呈色机理归因于Cr(上标 3+)的d轨道电子跃迁。

Halogenated aromatic compounds with great q〓(the most negative net atomic charges on an atom of the molecule), ENC (electron-nuclear attraction energy of the one-center term for the carbon atoms of the weakest carbon-halogen bond), qc (thenet atomic charges on the carbon atom of the weakest carbon-halogen bond) and E〓 tend to be reductively dehalogenated slow, while halogenated aromatic compounds with high values of △E (the difference of front-line orbital energy), EEC (electron-electron repulsion energy of the one-center term for the carbon atoms of the weakest carbon-halogen bond), Mw, q〓 and α tend to be reductively dehalogenated fast.

卤代芳烃化合物的整个分子的最负的原子净电荷，键序最小的碳卤键中碳原子的单中心项电子-核吸引能，该碳-卤键上碳原子的净电荷和E〓与该卤代芳烃化合物还原脱卤的速率常数负相关；而前线轨道间隙能，键序最小的碳卤键中碳原子的单中心项电子-电子推斥能，Mw，q〓和α与该卤代芳烃化合物还原脱卤的速率常数正相关。

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