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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.
3.
Experimental data on the effect of thallium and sodium impurities on the lattice heat conductivity of PbTe at room temperature
are reported. Because the lattice of lead chalcogenides is strongly polarized near charged impurities, the effect of impurities
on the lattice heat conductivity depends substantially on their charge state. This property of the material has been used
to determine the charge state of the thallium impurity in PbTe. The results obtained argue for a model of quasi-local thallium-impurity
states which assumes low electron-correlation energy at an impurity center.
Fiz. Tverd. Tela (St. Petersburg) 40, 1206–1208 (July 1998) 相似文献
4.
5.
C. Waldtmann H.-U. Everts B. Bernu C. Lhuillier P. Sindzingre P. Lecheminant L. Pierre 《The European Physical Journal B - Condensed Matter and Complex Systems》1998,2(4):501-507
We study the exact low energy spectra of the spin 1/2 Heisenberg antiferromagnet on small samples of the kagomé lattice of up to N=36 sites. In agreement with the conclusions of previous authors, we find that these low energy spectra contradict the hypothesis
of Néel type long range order. Certainly, the ground state of this system is a spin liquid, but its properties are rather
unusual. The magnetic () excitations are separated from the ground state by a gap. However, this gap is filled with nonmagnetic () excitations. In the thermodynamic limit the spectrum of these nonmagnetic excitations will presumably develop into a gapless
continuum adjacent to the ground state. Surprisingly, the eigenstates of samples with an odd number of sites, i.e. samples with an unsaturated spin, exhibit symmetries which could support long range chiral order. We do not know if these
states will be true thermodynamic states or only metastable ones. In any case, the low energy properties of the spin 1/2 Heisenberg
antiferromagnet on the kagomé lattice clearly distinguish this system from either a short range RVB spin liquid or a standard chiral spin liquid. Presumably
they are facets of a generically new state of frustrated two-dimensional quantum antiferromagnets.
Received: 27 November 1997 / Accepted: 29 January 1998 相似文献
6.
E. Jackiewicz M. Lukasiak M. Kopcewicz K. Szpila N. Bakun-Czubarow 《Hyperfine Interactions》1992,70(1-4):993-996
Terrestrial basalt rocks considered to be a good analogues of the Martian regolith were studied by using the Mössbauer spectroscopy and X-ray diffraction. The weathering of basalts was followed by the changes of the Fe2+/Fe3+ ratio. The basalt rock undergoes alteration from primary mineral composition (olivine+pyroxene+plagioclase) through smectite to kaolinite clay with oxides and hydroxides with the increase of the Fe2+/Fe3+ ratio. 相似文献
7.
C. Fallnich B. Ruffing Th. Herrmann A. Nebel R. Beigang R. Wallenstein 《Applied physics. B, Lasers and optics》1995,60(5):427-436
We report on a cw mode-locked non-critically phase matched KTP optical parametric oscillator synchronously pumped by a picosecond Ti:Sapphire laser. High average signal output power of up to 950 mW over a large tuning range has been achieved. For this OPO the influence of resonator-length detuning on the output power, pulse duration and spectral bandwidth has been investigated. The measured data are in good agreement with the results of a numerical simulation using a split-step Fourier method which considers the group-velocity mismatch, the group-velocity dispersion and the self-phase modulation. The numerical simulation also describes the measured strong pump depletion and its influence on the OPO output and efficiency. 相似文献
8.
Ya. V. Fattakhov M. F. Galyautdinov T. N. L’vova I. B. Khaibullin 《Technical Physics》1997,42(12):1457-1459
The first results regarding the formation of a two-dimensional periodic structure of local melting regions on a silicon surface
upon pulsed light irradiation are presented. The conditions are established, and the mechanism of the formation of such structures
is discussed.
Zh. Tekh. Fiz. 67, 97–99 (December 1997) 相似文献
9.
A converging perturbation series that can be summed analytically has been obtained for intersubband transitions of electrons
coherently tunneling through the middle of a dimensionally quantized level in an asymmetric double-barrier structure in a
high-frequency terahertz electric field. The possibility of a substantial increase in tunneling current accompanied by either
absorption or emission of a photon has been demonstrated. The quantum efficiency of radiative transitions between dimensionally
quantized levels can be up to 66%.
Zh. éksp. Teor. Fiz. 112, 237–245 (July 1997) 相似文献
10.
The changes in the magnetization of yttrium iron garnet (YIG) when irradiated by a pulsed neodymium laser beam with wavelength
λ=1.06 μm are investigated. Measurements are performed in the temperature range from 100 K to 600 K in various external magnetic
fields. YIG single crystals grown along the crystallographic (100), (110), and (111) directions are chosen so that the external
anisotropy of the indicated processes can be determined. Characteristic temperature intervals dominated by different mechanisms
of variation of the magnetization under the influence of a laser pulse are discussed.
Fiz. Tverd. Tela (St. Petersburg) 39, 1263–1266 (July 1997) 相似文献