查询词典 orbital electron

Shifts of the highest occupied molecular orbital and the secondary electron cutoff of the PES spectrum upon the adhesion of the Alq layer have been observed, revealing the existence of the interface dipole. Results of angle-resolved X-ray photoelectron spectroscopic measurements confirm that the C_(17)H_(35)COONa molecules tend to arrange themselves in an amphiphilic array at the interface.

通过紫外光电子能谱得到了界面处的电子结构与能级排布，并观测到了界面偶极层的存在；同时利用角分辨的X射线光电子能谱研究了硬脂酸钠分子在Alq表面上沉积时，分子排布的取向，结合分子结构，解释了有机发光器件中在金属电极和Alq间加入一薄层硬脂酸钠后性能得到有效改善这一现象。

All unique properties of charges, spins and crystal structures of transition metal-oxides can attribute to their symmetrical valence electron orbital. Indeed, many important features, such as high temperature superconductivity, colossal magnetoresistance effect and metal-insulator transition are in closely connection to the complicate charge-spin interaction.

中文摘要过渡金属氧化物中，电荷、自旋及晶体结构等属性，皆与价电子轨域对称性有关，因为它们的电子电荷与自旋彼此间的交互作用，以及晶体结构上的转变，产生如：高温超导、庞磁阻效应及金属绝缘相变等物理特性。

The energy levels of free metallic ion were calculated with a 13 parameters model including the 2-body and 3-body interactions. The Stark energy levels of crystal field were calculated using the model proposed by Newman based on 1 electron orbital approximation The f-f oscillator strength calculation includes the contribution of electrostatic-induced, ligand polarization, vibronic-induced, magnetic dipolar transitions.

其中，自由f离子能级计算采用包括双电子与叁电子组态相互作用的二三参数模型，晶体场Stark分裂计算采用单电子轨道近似，用Newman角叠加模型计算晶体场参数。f-f跃迁振子强度计算包括静电诱导偶极跃、配体极化偶极跃、振动诱导电偶极跃迁及磁偶极跃迁的贡献。

The reaction barrier will be lowered by the substituents that delocalize the unpair electron in p z orbital of the central carbon atom.

R1和R2位置上取代基对α-氢转移反应势垒的影响取决于取代基对过渡态中碳原子的未参与sp2杂化的p z 轨道上单电子的离域作用。

The organoboron compounds in this paper are based on triarylboranes, boronic acids and boronic esters. The structure-property relationship and sensing mechanism are elucidated. Organoboron compounds as Lewis acid can be used as fluoride probe with high sensitivity and selectivity because they have a unique LUMO in which the π-conjugation is divergently extended through the vacant p-orbital of the boron atom. The complexation of the boron π-electron systems with fluoride ion would interrupt the π-conjugation extended through the boron atom, causing the change of photophysical properties.

介绍了基于三芳基硼化合物、硼酸和硼酸酯的有机硼化合物在氟离子检测中的应用，评述了这些化合物的结构和检测性能之间的关系，讨论了检测机理，即有机硼化合物中硼原子空的p轨道使其作为路易斯酸能够选择性地结合氟离子，硼原子与氟离子的结合破坏了硼中心与芳香取代基的p-π共轭，引起有机硼化合物光物理性质的变化，从而实现对氟离子的高选择性检测。

The results show that the HOMO of ZDDP is mainly composed by p atomic orbital of sulphur atoms and the frontier electron densities (subscript occ of them are higher than the oilier elements of ZDDP, thins it can be deduced that the sulphus atoms are the wrist likely points if attack during the surface reaction.

研究表明ZDDP的活性元素为2种位置上的S元素，ZDDP与铁摩擦副作用可能的断键位值是S-P和P=S键。

This makes the system of orbitals unstable and an electron from an orbital further out rapidly fills the hole.

这使得轨道系统不稳定，外一层轨道的电子会迅速跃迁到内层空轨道上，填补空穴。

Through analysis on the structure of valence electron shell,the atom radius,the bonding orbital and other important parameters,this paper discusses the irregularity in the second circle of nonmetal elements and the irregular courses.

本文通过对第二周期元素价电子层结构、原子半径、成键轨道及其重要参数的分析，讨论了第二周期非金属元素的不规则现象，并且分析了产生这些不规则性的原因。

It has also been described that the different interaction between host and the anions and the effect of electron – withdrawing group substitution on host-guest interaction from geometry features, frequency analyses, NBO analyses and frontier orbital of interaction.

本文还从几何构型、振动光谱、NBO分析及前线轨道等方面来阐述β-三氰基乙烯取代杯[4]吡咯与不同阴离子氢键相互作用的本质以及吸电子取代基的引入对杯[4]吡咯与F-和Cl-之间主-客体相互作用的影响。

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