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ABSTRACTQM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S4 state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)4–O(5) bond and the π*-LUMO of the Mn(V)1=O(6) bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn4O6 cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)1=O(6) bond to the σ*-LUMO of the Mn(IV)4–O(5) bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)4–O(5)]-? part is relaxed to the ?Mn(III)4?…?O(5)- structure and the cation radical [O(6)=Mn(V)1]+ ? part is relaxed to the +O(6)–Mn(IV)1? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)4->Mn(III)4 and Mn(V)1->Mn(IV)1. On the other hand, the O(5)- and O(6)+ sites generated undergo the O–O bond formation in the CaMn4O6 cluster. The Ca(II) ion in the cubane- skeleton of the CaMn4O6 cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)1=O(6) and σ*-LUMO of Mn(IV)4–O(5), indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism. 相似文献
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S. P. Popov 《Computational Mathematics and Mathematical Physics》2006,46(6):983-994
Numerical solutions to three systems of integrable evolutionary equations from the Toda lattice hierarchy are analyzed. These are the classical Toda lattice, the second local dispersive flow, and the second extended dispersive flow. Special attention is given to the properties of soliton solutions. For the equations of the second local flow, two types of solitons interacting in a special manner are found. Solutions corresponding to various initial data are qualitatively outlined. 相似文献
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R. S. Kaler 《Fiber and Integrated Optics》2006,25(1):41-57
In this article, the comparison of large signal theory and small signal theory has been done with dispersive propagation of optical signal with IMDD (Intensity Modulation Direct Detection) systems for semiconductor lasers with higher-order dispersion terms. The expressions for an exact large signal theory and small signal theory including higher-order dispersion terms for propagation of an optical wave with sinusoidal amplitude and frequency modulation in a dispersive fiber have been derived. It is observed that small signal theory is more sensitive compared to large signal theory in terms of intensity modulation/direct detection systems. Also, it is reported that for large signal analysis the higher-order effects of dispersion can be ignored, whereas for small signal theory, the higher-order effects can be ignored for lower modulation frequencies only. The variation in the transfer function for various values of modulation indices are greater for small signal analysis than for large signal analysis. Also, as the intensity modulation index is increased, there is a decrease in the value of transfer function. The large signal model approximates the small signal model for lower values of the intensity modulation index. 相似文献
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It is shown that the condition υ > υp (ω), which is necessary in order to trigger the Vavilov-Cherenkov effect, determines the interval of radiated frequencies
and it alone cannot establish a strong restriction to the velocity of the particle. It is exhibited that it is possible to
define a general lower bound for the velocity of the particle, which does not depend on the frequency when both, a specific
response of the medium is taken into account and the mentioned condition is considered. The minimum value of the phase velocity
of light in the medium determines the existence of such general lower bound. 相似文献
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利用相位共轭技术补偿光纤中色散效应的条件 总被引:1,自引:0,他引:1
利用相位共轭器的频率反转特性的,补偿光纤中的色散效应,在理论上和实验上得到了证明.由色散脉冲的傅里叶交换确定了光纤中二次色散效应可以被忽略的条件,得到了共轭器的反射率和带宽与非线性介质的长度L,参数|K|L之间的关系曲线,找到了影响补偿效果的主要因素. 相似文献
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Cu-12.7(wt)%Al合金从900℃高温淬至365℃~500℃温度范围等温不同时间(30秒至15分钟)的试样中形成了大量树枝状的γ_2相沉淀粒子。应用配有X线能谱仪(XEDS)和电子能量损失谱仪(EELS)的分析电子显微镜(JEOL JEM-2000FX型)对上还试样研究,结果表明:这些γ_2相粒子具有富铝的“核心”,长大到粒子线度大于约800nm后以不稳定方式生长成“花朵”状。生长过程中伴随着溶质元素Al由基体向γ_2相内的富集。而且在γ_2相粒子内部呈现出Spinodal分解组织的形貌特征,表明γ_2粒子内形成了化学成分调幅。EELS分析表明试样含氧。 相似文献
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A. Torrisi P. Horák J. Vacík A. Cannavò G. Ceccio J. Vaniš 《Phosphorus, sulfur, and silicon and the related elements》2020,195(11):932-935
AbstractOn the perspective to develop CuO–TiO2 MOS, multilayered Cu and Ti thin layers were alternatively deposited on silicon wafers using 25?keV Ar?+?ion beam sputtering and, subsequently, oxidized by thermal annealing in air at 400?°C for 24?h. The deposited films have variable ratios of the Cu and Ti % at. One of the main goal is to obtain such multilayers avoiding the presence of Cu–Ti–O compounds. The samples were characterized in terms of composition (by RBS and SIMS analyses) and morphology (by AFM and SEM investigations). In particular, SIMS maps allows to observe the spatial distribution and thickness of each phase of the Cu/Ti multilayers, and further to observe Cu diffusion and mixing with Ti, as well as phase separation of CuO and TiO2 in the samples. The reasons of this effect represent an open issue that has to investigated, in order to improve the MOS fabrication. 相似文献