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Transition probabilities, oscillator strengths, and lifetimes of configurations, multiplets, and individual lines for many-electron atoms and ions are studied employing the WBEPM theory. Transition probabilities and oscillator strengths for alkali metal atoms, alkaline-earth elements Be, Mg, Be , and Mg , carbon atoms and its ions , nitrogen atom and its ions , oxygen atoms and its ions , fluorine atom, Ne , and IB elements are calculated. Lifetimes of C, N, and O atoms are evaluated as well.
运用WBEPM理论对多电子原子和离子的组态、谱项和能级间的跃迁几率、振子强度以及辐射寿命进行系统地研究,计算了碱金属原子、碱土金属的Be、Mg原子及其一价离子、C原子及其离子、N原子及其离子、O原子及其离子、F原子、Ne离子和重金属IB族原子的跃迁几率和振子强度以及C、N、O原子的辐射寿命。
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The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ′(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ′(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ′(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ′(Al3Li) and so strengthen the alloy.
计算结果表明:不包含空位的偏聚晶胞的键络最强键为Al—Al键,其中Al原子的共价半径较Li原子的共价半径要大;而含空位的偏聚晶胞的最强键为Al—Li键, Al原子的共价半径要比Li原子的共价半径要小;在空位存在的情况下,由于Al原子与Li原子的电负性相差明显,促使Al和Li原子结合,倾向形成Al-Li短程序结构偏聚区,这种含空位的短程序结构很可能就是δ′(Al3Li)亚稳相的前兆结构和生长胚胎;由于Al-Li-空位有序偏聚晶胞的Al—Li键络比基体键络要强许多,因此,淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用;后续析出的δ′(Al3Li)亚稳相键络各项异性显著,键络强度明显提高;由于Al3Li与基体共格,其大量均匀弥散析出起到提升基体整体键络强度,同样对合金产生强化作用。
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The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ'(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ'(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ'(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ'(Al3Li) and so strengthen the alloy.
计算结果表明:不包含空位的偏聚晶胞的键络最强键为Al-Al键,其中Al原子的共价半径较Li原子的共价半径要大;而含空位的偏聚晶胞的最强键为Al-Li键,Al原子的共价半径要比Li原子的共价半径要小;在空位存在的情况下,由於Al原子与Li原子的电负性相差明显,促使Al和Li原子结合,倾向形成Al-Li短程序结构偏聚区,这种含空位的短程序结构很可能就是δ'(Al3Li)亚稳相的前兆结构和生长胚胎;由於Al-Li-空位有序偏聚晶胞的Al-Li键络比基体键络要强许多,因此,淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用;后续析出的δ'(Al3Li)亚稳相键络各项异性显著,键络强度明显提高;由於Al3Li与基体共格,其大量均匀弥散析出起到提升基体整体键络强度,同样对合金产生强化作用。
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In addition, some modifications on several computational methods are also presented. Using LMTO method the electronic structure of several systems are studied, and some results are obtained. They are: The ideal Nb (100) surface has three surface states, the multi-layer relaxed surface has two surface states. The surface energy of the ideal surface is higher than that of the relaxed surface, that means that the multi-layer relaxed surface is more stable than the former one, which supports the LEED results. The mono-layer relaxed Ag (111) surface is the most stable one among several" stable surface models"presented by several researchers. The surface energy of Ag (111) surface is higher than that of surface Ag (001), which supports some experimental results such as different reaction rate at different surface orientations for the same material. The surafce states of Si (111) surface not only locate near the Fermi level, but also in the valence band, which agrees well with Cohen's conclusion. Si (111)-H is an effective model for analysing the surface states and H adsorbed on the back surface is a good method for improving the convincingness of the results obtained on thinner slab models. The surface stability depends on three different kinds of MoSi〓(001) surfaces, the surface with mono-layer Si is the most stable one, and the surface with Mo at the first layer is the most unstable one among them. These are consistant with the Kemoda's experimental results. The valence bands of clean or K adsorbed CdTe (111) surface agrees well with the synchrotron radiation studies. The surface of CdTe (111) consists of four kinds of surface models which show different surface electronic structures and different surface structure stabilities. The conclusion agrees well with Wu's experimental work. The different absorbed alkali metals on the CdTe (111) surface give different adsorption characteristics which have relations not only with the valence electrons, but also with the core ones of the alkali metals. The electonic structures of Si-C alloys are different from that of Si-Ge alloys, and the energy band gaps of Si-C alloys do not increase linearly with Carbon concentration, our conclusion supports Alexander's results, but conflicts with Soref's one.
现分述如下: LMTO方法及其应用方面:1)通过对Nb(100)表面电子态分析发现清洁理想表面有三个表面态,多层弛豫表面有两个表面态;表面能大小说明多层弛豫表面更稳定,支持了LEED结果。2)通过对采用不同方法获得的几种不同Ag(111)表面稳定结构的表面能计算分析,给出了单层弛豫表面为Ag(111)表面的最稳定结构;从Ag(111)单层弛豫表面和Ag(001)表面的表面能比较,发现了Ag(001)表面表面能要比Ag(111)小的,表明了同种物质不同表面取向将表现出不同物理、化学性质,这是与实验中得出的结论是吻合的,3)通过对Si(111)表面态分析,不仅发现了Si(111)表面不仅具有居于费米能级附近的悬挂键所对应的表面态,而且还有很多表面态位于价带能量范围内,与Cohen等结果一致,H饱和slab模型背表面相当于增加了slab层的厚度,是一有效的变相增加slab层厚的方法,弛豫表面较清洁理想表面价带谱们低能端的少许移动,预示着总能降低,说明弛豫表面较清洁理想表面稳定。4)MoSi〓具有三种表面,从费米能级上态密度值大小得到单层Si表面最稳定,Mo原子为表层原子的表面最不稳定,双层Si原子表面居中的结论,这与Kemoda等人实验结果是一致的。5)通过对CdTe(111)表面表面电子态、表面结构稳定性及表面H、碱金属吸附的电子结构系列研究,不仅得出了CdTe(111)清洁及碱金属K吸附价带谱与同步辐射光电子谱相吻合的结果,而且发现了CdTe(111)表面具有四类不同原子近邻特征,表现出四类不同的表面结构及电子结构特征:不同表面态分布、不同的表面结构稳定性(表层原子与次层原子成三键有一悬挂键的表面要比表层原子与次层原子成一键有三悬挂键稳定(与Wu等人实验结果一致))、不同的H吸附特性。
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In one embodiment, the invention is a system for initiating free radical polymerization comprising: a in one part, one or more amido-borate compounds containing one or more anionic amido-borate moieties comprising an organoborate wherein the boron atom is bonded to a nitrogen atom of ammonia or an organic compound containing one or more nitrogen atoms, such as a hydrocarbyl amine, a hydrocarbyl polyamine, or an aromatic heterocycle containing one or more nitrogen atoms and optionally containing one or more heteroatoms or heteroatom containing functional moieties, and one or more cationic counter ions and b in a second part, a liberating compound which reacts with the nitrogen atom bound to the boron atom upon contact with the amido-borate to form an organoborane radical.
在一个实施方案中,本发明是引发自由基聚合的体系,包括:a在一个部分中,一种或多种含有一个或多个包含有机硼酸根的阴离子酰氨基-硼酸盐部分和一个或多个阳离子抗衡离子的酰氨基-硼酸盐化合物,其中的硼原子键合到氨的氮原子或含一个或多个氮原子的有机化合物,例如烃基胺、烃基聚胺或含一个或多个氮原子和任选含一个或多个杂原子或含杂原子的官能部分的芳族杂环的氮原子上,和b在第二部分中,在与酰氨基-硼酸盐接触时与键合到硼原子上的氮原子反应形成有机硼烷基团的释放化合物。
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This invention provides compounds of Formula; wherein: R is a moiety selected from the group: and n is an integer of 1 or 2; R is selected from hydrogen, amino,-NRR, alkyl of 1 to 12 carbon atoms optionally substituted, aryl of 6, 10 or 14 carbon atoms optionally substituted, alkenyl of 2 to 12 carbon atoms optionally substituted, alkynyl of 2 to 12 carbon atoms optionally substituted, halogen, and a 5 to 10 membered heteroaryl ring optionally substituted, having 1 to 4 heteroatoms independently selected from N, O and S; R is selected from hydrogen, alkyl of 1 to 12 carbon atoms optionally substituted, aryl of 6, 10 or 14 carbon atoms optionally substituted, alkenyl of 2 to 12 carbon atoms optionally substituted, vinyl, alkynyl of 2 to 12 carbon atoms optionally substituted and halogen; R is H, alkyl of 1 to 12 carbon atoms optionally substituted, cycloalkyl of 3 to 8 carbon atoms, bicycloalkyl of 5 to 10 carbon atoms or aralkyl optionally substituted; R is OH or -OH; R and R are each independently H or alkyl of 1 to 12 carbon atoms or when optionally taken together with the nitrogen atom to which each is attached form a 3 to 8 membered saturated heterocyclyl ring; R is alkyl of 1 to 12 carbon atoms optionally substituted; or a tautomer or pharmaceutically acceptable salts thereof.
本发明提供式的化合物;其中:R 1 为选自基团和的部分;n为整数1或2;R 2 选自氢、氨基、-NR 6 R 7 、具有1到12个碳原子的视情况经取代的烷基、具有6个、10个或14个碳原子的视情况经取代的芳基、具有2到12个碳原子的视情况经取代的烯基、具有2到12个碳原子的视情况经取代的炔基、卤素和具有1到4个独立地选自N、O和S的杂原子的视情况经取代的5元到10元杂芳基环;R 3 选自氢、具有1到12个碳原子的视情况经取代的烷基、具有6个、10个或14个碳原子的视情况经取代的芳基、具有2到12个碳原子的视情况经取代的烯基、乙烯基、具有2到12个碳原子的视情况经取代的炔基和卤素;R 4 为H、具有1到12个碳原子的视情况经取代的烷基、具有3到8个碳原子的环烷基、具有5到10个碳原子的双环烷基或视情况经取代的芳烷基;R 5 为OH或-OH 8 ;R 6 和R 7 各自独立地为H或具有1到12个碳原子的烷基,或当视情况与其所连接的氮原子连接在一起时形成3元到8元饱和杂环基环;R 8 为具有1到12个碳原子的视情况经取代的烷基;或其互变异构体或医药学上可接受的盐。
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Crystal lattice constants are close to other experiment results. Three kinds of chemical bonds exist among Mg and B atoms, between magnesium and boride is ionic bond and metallic bond is the predominant interaction in the layer formed by magnesium atoms. A strong covalent bond in the form of sp2 hybrid between boride atoms is the most important factors which can affect the transition temperature of MgB2. Population analysis clearly shows that electrons are transferred from Mg to B, as a result, the electron-phonon coupling in the layer of B is very strong.
规范保守赝势的计算结果表明,晶格常数与实验值误差在很小的范围内,分析了引起MgB2(001)面结构超导转变时电子浓度和偏态密度的变化情况,发现构成该超导体结构的成键有3种,着重从结构的电子浓度变化分析了其超导特性,六角蜂窝状结构中硼原子间相互作用为sp2杂化的共价键,镁原子和硼原子之间是离子键结合,镁原子层是金属键结合,镁原子的价电子部分转移到硼原子的pz轨道,部分电子为镁原子层共用。
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To conduct such research a new experimental apparatus was established.With this setup the two-photon excitation spectra of Barium and one-photonexcitation spectra of Strontium Rydberg atoms were recorded and identified.The Stark spectra of Strontium atoms showed the "l-mixing" and "n-mixing"features. By changing laser wavelength and external electric field strengthsimultaneously, the scaled-energy spectra of Strontium 〓 Rydberg atomsat constant scaled-energy ε=-3.00,-2.50 and -1.88 were recorded for thefirst time. The experimental spectra were Fourier transformed and yielded therecurrence spectra.
主要工作包括:建立了一套用于外电场原子光谱研究的原子束实验装置;获得了Ba原子的双光子、Sr原子的单光子零场激发谱,并对各谱线进行了标识;进行了Sr原子电场Stark效应研究,观察到了低场时能级角量子数"l"混合区及高场时主量子数"n"混合区的存在;首次获得了Sr原子在标度能量ε=-3.00、-2.50及-1.88时〓高Rydberg态电场标度能谱及傅立叶变换后的电子回归谱。
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In the 2A1 distorted trigonal bipyramid structure ,the single non equivalent Ga atom has the population of 4s 4p ,while the two equivalent Ga atoms have the population of 4s 4p .this compares with a Ga population of 4s 4p in the undistorted D3h structure ,hence the jahn-teller distortion causes depletion of the charge density on the 4s orbital of the non-equivalent Ga atom, and enhancement of charge density on the 4s orbital for the two equivalent atoms .an opposite trend is observed for the 4p orbitals of these Ga atoms .the P population for the two equivalent atoms is 3s 3p .the populations of the other 2B1 state with the edge-capped tetrahedral structure are similar with the exception that all three Ga atoms have similar but not identical populations .
在2A1被变形的三角bipyramid结构,唯一非等效Ga原子有4s 4p的人口,而二个等效Ga原子在未变形的D3h结构有4s 4p 。this的人口和4s相比4p的Ga人口,因此jahn出纳畸变在non-equivalent Ga原子的4s轨道导致电荷密度的取尽,并且电荷密度的改进在4s轨道为二个等效原子。an在趋向对面对这些Ga原子4p轨道被观察。the人口为二个等效原子是另一个2B1状态3s 3p 。the人口与边缘加盖的四面体结构是相似的P 除之外全部三个Ga原子有相似,但不相同人口。
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The results show:(1) that the dynamical properties in the system depend on the degree of entanglement of the initial two identical two-level entangled atoms and the intensity of the coherent optical field, and the atomic dipole moment can be completely squeezed via choosing optimal degree of entanglement of the initial atoms in the feeblish optical field;(2) that the quantum properties of the system also depend on the degree of entanglement of the initial two identical two-level entangled atoms and the intensity of the coherent optical field, and the radiation field can be effectively squeezed via choosing optimal degree of entanglement of the initial atoms in the feeblish optical field.
结果表明:(1)相干态光场的强度和两原子的初始纠缠度对原子的动力学行为有很大的影响。原子布居的振荡频率及幅度和原子偶极压缩的演化规律与光场强弱和两原子初始纠缠度相关联。在弱光场下,选择合适的两原子初始纠缠态,原子偶极矩可以完全被压缩。(2)相干态光场的强度和两原子的初始纠缠度对光场的量子特性也有很大的影响。光场的二阶相干性质和光场的压缩效应均与光场强度和两原子纠缠度相关联。在弱光场中,选择合适的两原子初始纠缠度,光场压缩深度和时间可达到最大。
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Atom Constitutes:原子的组织图
原子的组成、大小、体积和单位图表 The size mass charge of an atom and is particles (ProntonNentron and Electron) | 原子的组织图 Atom Constitutes | 周期表 Periodic Table
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diatomic:双原子的
diatomic gas 双原子气体 | diatomic 双原子的 | diatomite 硅藻土
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diatomic:二原子的,双原子的
diathermancy 透热性 | diatomic 二原子的,双原子的 | diatomic molecule 二原子分子
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monatomic:单原子的
monadradical 一价根 | monatomic 单原子的 | monatomic 单原子的
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atomic photoelectric effect:原子的光电效应
原子粒子 atomic particle | 原子的光电效应 atomic photoelectric effect | 原子堆 atomic pile
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atomic set function:原子的集函数
原子[语]句 atomic sentence | 原子的集函数 atomic set function | 原子性 atomicity
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atomistic:原子的
atomistic psychology 原子心理学 | atomistic 原子的 | atomization 分化过程
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tetratomic:四原子的; 带四置换原子的 (形)
tetrapod 四足动物 (名) | tetratomic 四原子的; 带四置换原子的 (形) | tetravalent 四价的 (形)
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triatomic:由三个原子组成的; 一分子含有三个原子的 (形)
Triassic 三叠纪的 (形) | triatomic 由三个原子组成的; 一分子含有三个原子的 (形) | triazine 三氮六环; 三氮六环衍生物 (名)
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rutherford atom model:原子的行星模型
rutherford 卢瑟福 | rutherford atom model 原子的行星模型 | rutherford bohr atom model 卢瑟福 坡尔原子模型