多原子分子

Atom, molecule or radical can be excited to a specific intermediate state by absorbing m laser photons, then the parent ion can be produced by absorption of another n laser photons. The ion yield can be increased drastically due to resonant absorption, comparing with the ion yield in non-resonant absorption. This multiphoton process is usully called Resonance Enhanced Multiphoton Ionization. REMPI technique plays an important role in detecting the high electronic excited states of atoms, molecules and radicals.

原子、分子、离子或自由基在同时吸收m个光子从下态共振跃迁到中间态后再吸收n个光子使其电离的过程中，下态和中间态的多光子共振吸收使得产生的离子信号强度比相应的非共振多光子电离得到的离子信号强度有很大的增强，该过程称为共振增强多光子电离REMPI。

The influence of position of the substitution, strength and number of donors and acceptors, and their coplanarity and asymmetry is discussed. The results indicate that the molecules may have larger first hyperpolarizabilities when the molecules have stronger and more donors and acceptors, large asymmetry of HOMO and LUMO, better coplanarity and higher accentricity. This work attemps at finding out the relationship between the structure and the property, thus providing theoretical basis for designing nonlinear optical molecules.

进一步研究体系中取代基的位置，给体与受体的数量和得失电子的能力，分子的共面性和对称性对分子第一超极化率的影响，结果表明，有机分子拥有更多数量与更强得失电子能力的给体和受体，最高占据分子轨道和最低未占据分子轨道空间分布的不对称，具有较高的原子共面性和较低的分子中心对称性，都能显著增加

A Marcus electron transfer theory coupled with an incoherent polaron hopping and charge diffusion model in combining with first-principle quantum chemistry calculation was applied to investigating the effects of heteroatom on the intermolecular charge transfer rate for a series of heteroacene molecules.

结合第一性原理的量子化学计算，在极化子跳跃和电荷扩散模型框架内应用Marcus电子转移理论研究了杂原子取代对一系列杂原子化的多并苯分子的分子间电荷转移速率的影响。

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 indicates that the IE of these aza-aromatic bicyclic molecules increases with the number of the N atoms. This finding may be attributed to the nature and the N atoms in the five-membered ring.

表示因为氮原子具有较大拉电子的能力，因此五角环上具有较多的氮原子会使得分子具有较高的游离能。

In this paper,many achievements of studying on the synthesis,thermal decomposition properties and characteristics of the energetic complexes based on high-energetic compounds containing many nitrogen atoms such as carbohydrazide and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one as well as tetrazole,etc.

概述了以高能多氮直链化合物如碳酰肼，富氮杂环化合物如三唑、四唑类为配体的配合物的合成、热行为以及性能的研究情况，同时简要地从分子或原子结构描述了一些其他多氮含能配体如肼、肼基甲酸甲酯等所形成的配合物的晶体结构以及热分解行为，并对含能配合物的发展方向进行了展望。

According to Wurtz reaction, if we can control solvothermal reactive condition to make the four C-Cl bonds in the carbon tetrachloride broken incompletely, according to the mechanism of Wurtz reaction, some kinds of free radicals or carbonium ions will be produced in solvothermal condition.

那么，如果控制反应条件，使四氯化碳等小分子碳氯化合物中的氯原子不完全脱掉，根据Wurtz反应机理，反应体系中将产生大量的碳氯自由基或碳正离子，它们在溶剂热条件下按照一定的生长规律进行组合，必将生成大量的多氯代多环芳香化合物。

This may be overcome, as suggested in the present investiga- tion by assuming that the vicinal actions are due to the interactions of various chemical bonds in the molecule with the chromophoric electron.

指出旋光度應由分子中各化學鍵，而不是分子中各原子對於生色團電子的微擾作用來計算，兩者的主要不同點在於是否考慮鍵的多極矩。

Up to four hydrogen molecules can be attached to the Ti atom and all of them are not dissociative.

在Ti原子附近，最多有四个氢分子可以被吸附，所有的氢分子都处于分子结合态的形式。

Planck's Theory of Blackbody Radiation, The Photoelectric Effect, The Compton Effect, Matter Waves, Different Models of the Atom, Schrodinger's Theory of Quantum Mechanics, Time Independent Schrodinger Equations for Simple Examples, Time Independent Schrodinger Equations for Hydrogen Atom, The Stern-Gerlach Experiment, The Spin-Orbit Interaction, The Zeeman Effect, Multielectron Atoms, Molecules.

量子物理( S0312)(3，3)普朗克的黑体辐射理论，光电效应，康普吞效应，物质波，原子的各种模型，薛丁格的量子力学理论，薛丁格方程式-简单例题，薛丁格方程式-氢原子，斯特恩和格拉赫实验，自旋和轨道交互作用，塞曼效应，多电子的原子，分子。

Plunder melds and run with this jewel!

掠夺melds和运行与此宝石！

My dream is to be a crazy growing tree and extend at the edge between the city and the forest.

此刻，也许正是在通往天国的路上，我体验着这白色的晕旋。