Positive ground state solutions for Schrödinger–Poisson system with critical nonlocal term in ℝ3

This paper is dedicated to studying the following Schrödinger–Poisson system $$\left\{\begin{array}{ll}-\mathrm{\Delta }u+V(x)u-K(x)\varphi |u{|}^{3}u=a(x)f(u),& x\in {ℝ}^3,\\ -\mathrm{\Delta }\varphi =K(x)|u{|}^5,& x\in {ℝ}^3.\end{array}\right.$$ Under some different assumptions on functions V(x), K(x), a(x) and f(u), by using the variational approach, we establish the existence of positive ground state solutions.     

Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen–oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II

ABSTRACT

QM(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.     

金属间化合物(Mg,Zn)_(12)Ce与(Mg,Zn)_(11)Ce的研究

对300℃时Mg-Zn-Ce系富镁侧化合物的成分特征、结构和相平衡关系进行了研究.结果表明,Mg-Zn-Ce富镁角存在一个Mg12Ce的二元置换固溶体(Mg,Zn)12Ce,还存在一个三元线性化合物(Mg,Zn)11Ce(τ相).(Mg,Zn)12Ce中Zn的范围为0~7.3%(原子分数),其晶体结构为体心四方晶格.三元线性化合物τ相含Zn为8.5%~43.5%(原子分数),其晶体结构为C底心正交晶格.(Mg,Zn)12Ce和τ相均与α(Mg)存在稳定的两相平衡,且在Mg-Zn-Ce系富镁角还存在三相平衡Mg+(Mg,Zn)12Ce+τ.     

Comparative studies on the mechanism of uridine phosphorolysis

We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results.     

固体力学有限元体系的结构拓扑变化理论

本文是文[1]的继续.文[1]提出了杆件系统的结构拓扑变化理论和拓扑变化法本文将这一理论和方法推进到连续体有限元体系;且在此基础上揭示出有限元体系的一个新性质,称为基本位移之梯度的正交性定理,从而给出一套设计敏度的显式表达式,可直接用于计算.     

45钢固体粉末法稀土、硼、铬、铝共渗工艺研究

研究了RE_Mg合金对固体粉末法硼、铬、铝共渗层成分、组织和性能的影响 .发现随着RE_Mg合金加入量的增加 ,渗层中Al2 O3的量不断增多 ,当RE_Mg合金加入量为 5 %时 ,渗层中出现连续致密分布的Al2 O3黑区组织 ,对此进行了性能测试和机理探讨     

B_2分子X~3Σ_g~-和A~3Σ_u~-态的势能函数

使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.     

立体构成与现代服装造型设计的关系

面的回转会产生立体，服装造型可以说就是面料按结构组合与面回转的原理形成的立体形态。此文通过立体构成与服装造型设计上的关系，阐明立体构成对服装造型设计的影响与作用。     

Extrusion of pastes with a piston extruder for the determination of the local solid and fluid concentration, the local porosity and saturation and displacement profiles by means of NMR imaging

 Nuclear Magnetic Resonance (NMR) was used to investigate the extrusion behaviour of PTFE pastes in a ram extruder. By means of ¹H-NMR imaging (MRI) it is possible to determine the local proton density and therefore, the local fluid concentration. The ¹⁹F-MRI provides the local solid concentration. Thus the local saturation and the local porosity can be calculated with the information of the local fluid and solid concentration. Furthermore displacement profiles can be derived from NMR images by means of correlation techniques without any preparation or marking of the pastes. Received: 8 May 2000   Accepted: 1 May 2001     

THE QUALITATIVE CONTENT OF RENEWABLE RESOURCE MODELS

This paper analyzes the extent to which standard dynamic renewable resource models possess refutable implications. Both the steady state comparative static and local comparative dynamic properties of the standard model are studied. A unified framework is developed which enables one to analyze the qualitative properties of any standard renewable resource model. This is achieved by explicitly linking the local stability, steady state comparative static, and local comparative dynamic properties of the model.