跃迁态理论

词组短语

transition state theory

与跃迁态理论相关的网络例句 [注：此内容来源于网络，仅供参考]

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。

Using the extended relativistic multi-configuration Dirac-Fock theory and the general-purpose relativistic atomic structure program 2(GRASP2) with quantum electrodynamical effect and breit correction, we have calculated the energy level structures, transition wavelengths, transition probabilities, oscillator strengths, energy level lifetimes, level widths and ionic average lifetimes of As-like Au~(46+), Ge-like Au~(47+) and Fe-like Au~(53+).

根据扩展的全相对论多组态Dirac-Foek理论，采用"多功能相对论原子结构程序GRASP~2(General-Purpose Relativistic Atomic Structure Program 2，1992)"，考虑量子电动力学效应和Breit修正，计算了激光金等离子体中类砷金Au~(46+)，类锗金Au~(47+)和类铁金Au~(53+)的能级结构、跃迁波长、跃迁几率、振子强度、能级寿命、能级宽度和离子平均寿命。

Within the WBEPM theory,the transition probabilities and oscillator strengths of some heavier and light atoms and ions are investigated.We also used the conceptions of spectrum-level-like series and iso-spectrum-level series to study the energy levels of some atoms.Based on the previous work,we used double generalized Laguerre polynomial to calculate the value for the ground-state energy of He atom.

本论文在郑能武教授提出的最弱受约束电子势模型理论基础之上，对若干较重和轻原子离子的跃迁几率和振子强度作了研究；引入类光谱态能级序列的概念和等光谱态能级序列的概念研究了一些原子离子的能级性质；并在前人工作的基础上用双广义拉盖尔函数对氦原子的基态能量做了计算。

The mechanism of two phenomena is rerealed by the perturbation theory.

利用矩阵摄动理论揭示了2种现象的发生机理，得到空间结构模态局部化和跃迁现象发生的内因是结构自振频率的密集分布，外因是结构物理参数的微小变化。

The mechanism of the reaction was studiedin detail,in which excited state avaliable to carryout the excited state intramolecular proton transferreaction was recognized.The INDO/S-CI semiempiricalMO method was used to calculate transition energiesand oscillator strength,and assign spectra theore-tically,the calculated spectra values were basicallyconsistent with the experimental values.Themolecular orbital properties for the adjacent HOMO-LUMO of various kinds of conformersand anion species,thetransition properties and symmetry for thetransition from ground state to lower excited stateswere analysed,especially,no much study on theanion species all of the world.

位能曲线的求法满足反应坐标是反应过程中能量最小途径的定义，较详细地研究了各类反应的质子转移历程，认定在哪个激发态有利于发生激发态分子内质子转移反应，用INDO/S-CI半经验MO方法进行跃迁能和振子强度计算及光谱的理论指认，计算的光谱值和实验值基本吻合，并分析了各种异构体和阴离子的HOMO-LUMO附近的轨道性质，各跃迁态的跃迁性质和对称性，尤其是对阴离子的研究国内外尚不多见。

Applying the Large-scale multi-configuration Dirac-Fock wave functions, we calculated the parameters such as wavelength, oscillator strengths and excited energy for the transitions related to lightning spectra. The most important effects of relativity, correlation, and relaxation are included in the computational model. Comparison of the calculated results with experimental spectra shows that the spectra in plateau area have a distinctive characteristic. Beside the lines of lower excited state with n=3 in NII ions, transitions of NI and OI are increased, their excited energy is around 13~14eV, and there are rarely lines from OII ion.

将原子结构的理论应用於闪电光谱的研究，用多组态Dirac-Fock方法，计算了有关光谱线的波长、振子强度以及相应的激发态能量等参数，理论与试验观测资料进行比较分析后发现，高原地区闪电首次回击光谱的结构及跃迁特性与其他地区有明显的区别，除NII离子n=3的低激发态产生的跃迁谱线外，激发能量为13~14eV左右的中性NI和OI的跃迁增多，但很难观测到OII离子的跃迁谱线。

A pplying the Largescale multiconfiguration DiracFock wave functions, we cal culated the paramete rs such as wavelength, oscillator strengths and excited energy for the transitio ns related to lightning spectra. The most important effects of relativity, corre lation, and relaxation are included in the computational model. Comparison of th e calculated results with experimental spectra shows that the spectra in plateau area have a distinctive characteristic. Beside the lines of lower excited state with n=3 in NII ions, transitions of NI and OI are increased,their excited energy is around 13～14eV, and there are rarely lines from OII ion.

将原子结构的理论应用于闪电光谱的研究，用多组态DiracFock方法，计算了有关光谱线的波长、振子强度以及相应的激发态能量等参数，理论与试验观测资料进行比较分析后发现，高原地区闪电首次回击光谱的结构及跃迁特性与其他地区有明显的区别，除NII离子n=3 的低激发态产生的跃迁谱线外，激发能量为13～14eV左右的中性NI和OI的跃迁增多，但很难观测到OII离子的跃迁谱线。

Based on the project requirements, the research has focused on the confined electronic states in the semiconductor surface quantum wells. The moden quantum theory and advanced material growth technology have been used. The interband transitions in the surface quantum well have been studied by the in-situ photo-modulated reflection spectroscopy combined with the molecular beam epitaxy system. The optical transitions, including the tansition between ground or excited states of the electron and hole states, have been directly observed.

根据项目任务书的要求，本项研究在现代量子理论与先进材料生长技术基础上对半导体表面量子阱阱结构中的受限电子能态进行系统的光谱实验与理论研究，通过与分子束外延设备直接耦合的光调制光谱手段在原子层量级上直接观测到了表面量子阱中本征能态间的光跃迁特性，其中包括基态间的跃迁和激发态间的跃迁。

In addition, a model computing the nonadiabatic coupling terms in photochemistry of pericyclic reactions has been suggested at the level of HuckelHubbard theory, and a series of nonadiabatic transitions for such reactions have been discussed based on the model proposed.

此外，还在H-H理论水平上建立起光化学周环反应的态-态非绝热偶合计算模型，用这种理论模型讨论了一系列光化学周环反应中的非绝热跃迁问题，获得了势能面、非绝热偶合项和立体选择性。

In chapter 2 and 3, experimentally, using the Angular-Resolved high-resolution fast Electron Energy Loss Spectrometer , at the condition of 2. 5 keV incident energy and 50-60 meV energy resolution, we measured the Optical Oscillator Strength Density Spectra for the excitations of 4p, 4s or 3d electron. The oscillator strengths for excitations of the valent shell 4p electron were obtained, and comparisons were done between presently experimental and previously experimental and theoretical results. The experimental results of different groups agree with each other approximately, but the semi-experientially theoretical results do not match with the experimental results. The delayed maximum in the photoabsorption spectra was discussed. It should arise from the transition of 4p→∈d. For the excitation of the inner-valent 4s electron, the discrepancies for the resonant structures in previous electron-impact results and photoionization results were clarified in present work, which confirms again that the fast electron impact method is suitable to measure the optical oscillator strengths. The autoionization Rydberg series 4s〓ns (n=5, 6, 7) and 4s〓nd (n=4, 5, 6, 7) were identified without ambiguity by the measurement at 0°, 2° and 4°scattering angles. The energy levels and natural widths of the excitations of Kr3d and Ar2p inner shell, including optically allowed and forbidden transitions, were determined. The widths of these inner shell excitations are nearly the same, which was interpreted by the Resonant Auger effect .

在第二章和第三章，实验上，使用角分辨的高能量分辨快电子能量损失谱仪，在2.5keV电子入射能量和50-60meV能量分辨下，测量了Kr原子由价壳层4p到内价壳层4s，再到内壳层3d电子激发的光学振子强度密度谱；得到了价壳层4p电子激发束缚态的光学振子强度，与前人实验和半经验理论结果作了细致的比较，说明几家实验是比较符合的，但半经验的理论计算存在问题；分析了光吸收谱中的延迟极大现象，说明在第一电离阈值以上几个eV范围内的极大值源于4p→εd跃迁产生的延迟极大；对于内价壳层4s激发的自电离区，澄清了前人实验中电子碰撞方法和光学方法在共振结构上存在差异的问题，再一次肯定了快电子碰撞方法是获得绝对光学振子强度的一种好方法；通过在非0°散射角的测量（如2°和4°），清楚地标识了4s电子激发的光学禁戒跃迁自电离里德堡系列4s〓ns（n=5，6，7）和4s〓nd（n=4，5，6，7）；通过在0°和4°散射角的测量，观测并标识了几个新的内壳层光学禁戒跃迁能级，得到了Kr原子3d和Ar原子2p内壳层激发态（包括光学允许和禁戒跃迁形成的）的能级位置和自然宽度，用共振俄歇效应解释了这些内壳层激发态（不管是光学允许还是禁戒跃迁产生的）的自然宽度彼此比较接近的原因。