La0.5>RE0.3Sr0.2FeO3－δ (RE = Nd、Ce、Sm)体系双稀土阴极材料的制备与电性能

采用甘氨酸-硝酸盐法(GNP)合成了La0.5RE0.3Sr0.2FeO3－δ(RE=Nd、Ce、Sm)系列复合氧化物粉体. 用X射线衍射(XRD)和TG-DSC分析了样品钙钛矿物相的形成过程, 用Archimedes排水法测量体积密度并计算烧结样品的相对密度, 用四端子技术测量电导率. 结果显示, 掺Nd的样品1200 ℃烧结2 h成为单一立方钙钛矿结构, 掺Ce样品有明显的CeO2立方相析出, 掺Sm样品主相为钙钛矿结构伴有微弱的杂峰. 1250 ℃烧结2 h的La0.5Nd0.3Sr0.2FeO3－δ在600 ℃时电导率高达100 S•cm-1以上, 明显高于La0.5Ce0.3Sr0.2FeO3－δ及La0.5Sm0.3Sr0.2FeO3－δ样品的电导率, 预示着La0.5Nd0.3Sr0.2FeO3－δ可能是一种良好的中温固体氧化物燃料电池(SOFC)阴极材料.     

Structure-reactivity relationship in the solvolysis of 5,10-secosteroidal 5-p-nitrobenzoates1

The solvolysis of (Z)- and (E)-3β-acyloxy-5,10-seco-1(10)-cholesten-5β-ol p-nitrobenzoates 4 and 5 has been investigated and compared with the solvolytic reactivity of the epimeric (Z)- and (E)-5α-p-nitrobenzoates 1 and 2, as well as of the reference compound, i.e. the 1,10-saturated 5α-p-nitrobenzoate. Kinetic data and product analysis revealed that the relative spatial orientation of the 1(10)-olefinic double bond and the chiral center at C(5) in the 10-membered ring, which these secosteroidal 5-p-nitrobenzoates can adopt in the transition state, is the main factor which determines their solvolytic behaviour, so that the esters 1,2 and 5 solvolyse with transannular double bond participation, while such an interaction is not present in the case of the (Z)-5β-ester 4.     

纳米KH颗粒的热稳定性及其化学反应活性

考察了纳米尺寸的KH颗粒在不同温度热处理后比表面积的变化及其与化学反应活性之间的关系.纳米KH热处理后，比表面积随着热处理温度升高而减小，但单位表面的化学反应活性却增大.表明热处理改变了KH表面的状态，说明大的比表面积是构成纳米KH高活性的一个主要原因，而具有高表面能的表面也是高活性的一个重要因素.纳米KH具有使苯乙烯快速聚合的催化作用.     

预测[Si, C, S]＋和[Si, C, S]－体系的稳定异构体

采用DFT, QCISD及CCSD(T)方法分别对二重态的[Si, C, S]＋和[Si, C, S]－体系势能面进行理论计算, 用QCISD/6-311＋G(d)方法, 在[Si, C, S]＋和[Si, C, S]－体系中, 我们分别得到了2个过渡态连接的3个稳定体和2个过渡态连接的4个稳定体, 经热力学及动力学分析发现, [Si, C, S]＋体系只有二重态线性的离子[Si—C—S]＋可能稳定存在, 而[Si, C, S]－体系有二重态线性的离子[Si—C—S]－和三元环c-[SiCS]－可能稳定存在.     

黄金规则用于N-3＋N3体系电子转移的研究

基于B3P86/6 311＋G优化的N3与N－3分子几何,确定了N3＋N－3基态电子转移体系 的六种不同的耦合机理,及各种形式耦合络合物的几何性质、活化能、稳定化能、耦合矩阵 元和态密度,并利用黄金规则计算了电子转移速率,讨论了各耦合方式对电子转移速率的影响 .     

Optical vibration modes and electron－phonon interaction in ternary mixed crystals of polar semiconductors

Optical vibrations of the lattice and the electron－phonon interaction in polar ternary mixed crystals are studied in the framework of the continuum model of Born and Huang and the random-element-isodisplacement model. A normal-coordinate system to describe the optical vibration in ternary mixed crystals is correctly adopted to derive a new Fr?hlich-like Hamiltonian for the electron－phonon interaction including the unit-cell volume variation influence. The numerical results for the phonon modes, the electron－phonon coupling constants and the polaronic energies for several typical materials are obtained. It is verified that the nonlinearity of the electron－phonon coupling effects with the composition is essential and the unit-cell volume effects cannot be neglected for most ternary mixed crystals.     

Euclidean non-vacuum wormholes in Brans－Dicke theory

The Brans－Dicke theory is investigated in which the Pauli metric is identified to be a physical spacetime metric. The solutions of a wormhole are obtained in Brans－Dicke theory with a relativistic radiation field for ω>-3/2. However, it is found that one cannot construct a wormhole in the presence of a 3-form axion field.     

Bound states of the Klein－Gordon equation for ring-shaped Kratzer-type potential

The exact normalized bound state wavefunctions and energy equations of Klein－Gordon equation with equal scalar and vector ring-shaped Kratzer-type potential have been obtained.     

Bound states of the Klein－Gordon and Dirac equation for scalar and vector pseudoharmonic oscillator potentials

The exact bound state solutions of the Klein－Gordon equation and Dirac equation with scalar and vector pseudoharmonic oscillator potentials are obtained in this paper. Furthermore, we have used the supersymmetric quantum mechanics, shape invariance and alternative method to obtain the required results.     

Mass neutrino oscillations in Reissner－Nordstrom space－time

Along the geodesic we calculate the interference phase of the mass neutrinos propagating in the radial direction in the Reissner－Nordstrom field. From the calculation we find that, though there exists electric charge in the gravitational source, the phase increases very little compared with that in the Schwarzschild field.