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1.
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
2.
介绍了光码分多址系统中常用地址码(一维扩时码、二维码和三维码)的特点,并对它们各自的互相关均值和方差进行了理论分析。基于非相干光码分多址系统中光学相关接收机的基本原理,结合不同的用户地址码,对系统误码率性能进行了分析,得到了接收机最佳判决阈值与地址码基本特性参数和系统同时用户数间的关系。最后,给出了数值仿真结果。结果表明,对于采用特定地址码的光码分多址系统,只有选择合适的接收机判决阈值,系统的误码率性能才能达到最佳。研究结果对光码分多址系统中接收机判决阈值的选取具有一定的参考作用。 相似文献
3.
Existence, Multiplicity and Infinite Solvability of Positive Solutions for One-Dimensional p-Laplacian 总被引:5,自引:0,他引:5
Qing Liu YAO 《数学学报(英文版)》2005,21(4):691-698
The existence, multiplicity and infinite solvability of positive solutions are established for some two-point boundary value problems of one-dimensional p-Laplacian. In this paper, by multiplicity we mean the existence of m solutions, where m is an arbitrary natural number. 相似文献
4.
In mononuclear HgI2[(C5H4N)3N], mercury is tetrahedrally coordinated by two nitrogen atoms of a tris(2‐pyridyl)amine ligand and two iodides. The coordination moieties are connected by weak intermolecular Hg(II)···I interactions to give a one‐dimensional structure. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
5.
The purpose of this work is to investigate the weakened Ambrosetti–Prodi type multiplicity results for weak doubly periodic solutions of damped beam equations. By using the topological degree theory, the author obtains a result which is similar to the result for damped wave equations in the literature. 相似文献
6.
Ekatherina A. Karatsuba 《Numerical Algorithms》2007,45(1-4):127-137
A new approach to the study of the Jaynes–Cummings sum, which determines the atomic inversion in quantum model of a single
two-level atom interacting with a single mode of the quantized radiation field, based on the number theory theorems on approximation
of trigonometric sums is presented.
相似文献
7.
Dynamic systems described by nonlinear differential equations of the second order are studied. It is assumed that certain
preliminary information on the dissipative or elastic characteristics of systems is known. A new approach is demonstrated
to obtaining full information on unknown or partially known characteristics of a system from measurements of not only displacements
but also velocities and accelerations
__________
Published in Prikladnaya Mekhanika, Vol. 41, No. 6, pp. 139–143, June 2005. 相似文献
8.
Tzanko Donchev 《Journal of Mathematical Analysis and Applications》2004,299(2):525-533
One from the most important properties of accretive and monotone operators is the existence of zeros and surjectivity. In the paper we introduce relaxed variants of dissipative, accretive and monotone operators. Using essentially the properties of the solution set of appropriate differential inclusions we study the existence of zeros of such operators. As corollaries the existence of fixed points of relaxed contractive and relaxed nonexpansive multifunctions are obtained. 相似文献
9.
DEBACHE Abdelmadjid BOULCINA Raouf TAFER Radia BELFAITAH Ali RHOUATI Salah CARBONI Bertrand 《中国化学》2008,26(11):2112-2116
The synthesis of 1,2,3,4-dihydropyrimidinone/thione derivatives was achieved in good to excellent yields using calcium(II) nitrate as catalyst to promote the Biginelli three-component condensation reaction from a diversity of aromatic aldehydes, β-keto compounds and urea or thiourea. The reaction was carried out under solvent-free conditions. 相似文献
10.
We give asymptotic formulas for the multiplicities of weights and irreducible summands in high-tensor powers Vλ⊗N of an irreducible representation Vλ of a compact connected Lie group G. The weights are allowed to depend on N, and we obtain several regimes of pointwise asymptotics, ranging from a central limit region to a large deviations region. We use a complex steepest descent method that applies to general asymptotic counting problems for lattice paths with steps in a convex polytope. 相似文献