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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
4.
Wolfgang Knirsch 《Mathematische Nachrichten》2004,265(1):15-23
On weighted spaces with strictly plurisubharmonic weightfunctions the canonical solution operator of and the ‐Neumann operator are bounded. In this paper we find a class of strictly plurisubharmonic weightfunctions with certain growth conditions, so that they are Hilbert‐Schmidt operators between weighted spaces with different weightfunctions, if they are restricted to forms with holomorphic coefficients. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
5.
B. Szafran P. S
p J. Adamowski S. Bednarek 《Physica E: Low-dimensional Systems and Nanostructures》2003,18(4):523-529
We present a theoretical study of the charging spectra in natural and artificial atoms. We apply a model electrostatic potential created by a homogenously charged sphere. This model potential allows for a continuous passage from the Coulomb potential of the nucleus to parabolic confinement potential of quantum dots. We consider electron systems with N=1,…,10 electrons with the use of the Hartree–Fock method. We discuss the qualitative similarities and differences between the chemical potential spectrum of electron systems bound to nucleus and confined in quantum dots. 相似文献
6.
A complete study of the spectrum of a finite-dimensional Bose operator is carried out in the paper. The cases in which the
spectrum is discrete or continuous are studied.
Translated fromMatematicheskie Zametki, Vol. 61, No. 6, pp. 835–854, June, 1997.
Translated by A. M. Chebotarev 相似文献
7.
Steen Ryom-Hansen 《Journal of Algebraic Combinatorics》2006,23(1):5-20
We generalize Soergel's tilting algorithm to singular weights and deduce from this the validity of the Lascoux-Leclerc-Thibon
conjecture on the connection between the canonical basis of the basic submodule of the Fock module and the representation
theory of the Hecke-algebras at root of unity.
Supported in part by Programa Reticulados y Ecuaciones and by FONDECYT grant 1051024. 相似文献
8.
Daniel Maerten 《Annals of Global Analysis and Geometry》2007,32(4):391-414
We prove a Penrose-like inequality for the mass of a large class of constant mean curvature (CMC) asymptotically flat n-dimensional spin manifolds which satisfy the dominant energy condition and have a future converging, or past converging compact
and connected boundary of non-positive mean curvature and of positive Yamabe invariant. We prove that for every n ≥ 3 the mass is bounded from below by an expression involving the norm of the linear momentum, the volume of the boundary,
dimensionless geometric constants and some normalized Sobolev ratio. 相似文献
9.
The Hawking radiation of Dirac particles on the event horizon of a nonuniformly rectilinearly accelerating black hole is studied in this paper. First, we construct the symmetrized null tetrad from which the spin coefficients and Dirac equation are derived. Next, by proposing generalized tortoise coordinate transformation, the decoupling problem of the Dirac equation with nonzero rest mass is solved. Finally, by analytic continuation, the Hawking thermal spectrum formula of Dirac particle for nonuniformly rectilinearly accelerating black hole is obtained. 相似文献
10.
Letters in Mathematical Physics - 相似文献