赝功能原理

主要讨论赝功能原理的意义;重点讨论赝功的意义;对“赝功不是真实功”的常论,提出了新的观点,并做了分析探讨。     

Slater函数的双中心交换积分

采用复型Ｓｌａｔｅｒ轨道，推导了双中心交换积分公式，讨论了交换积分的一种特殊情形．对实际计算中的一些问题进行了讨论，给出了一部分计算结果．     

Eu~(3+)激活的La_2Na_2Sr_6(PO_4)_6Br_2和Y_2Na_2Ca_6(PO_4)_6F_2晶体中的发光中心

采用高温固相法合成了La_2Na_2Sr_6(PO_4)_6Br_2和Y_2Na_2Ca_6(PO_4)_6F_2。X射线衍射分析证明它们都为单一物相。用Sr_(10)(PO_4)_6Br_2和Ca_(10)(PO_4)_6F_2同晶指标化法进行指标化,结果表明:它们都属六方晶系的磷灰石结构,空间群为P6_3/m。计算了它们的晶胞参数。以Eu~(3+)做结构探针,研究了Eu~(3+)所处晶格的点对称性。研究表明:在La_2Na_2Sr_6(PO_4)_6Br_2中Eu~(3+)占据4f格位,为C_3点群,而在Y_2Na_2Ca_6(PO_4)_6F_2中Eu~(3+)处于6h格位,为C_6点群。     

New structure model of oxygen-evolving center and mechanism for oxygen evolution in photosynthesis

So far, many important questions and problems concerning the structure and mechanism of photosynthetic oxygen evolution are still unsolved. On the basis of recent achievements in this field, a new structure model is proposed whereby two H2O molecules bind asymmetrically to two manganese ions (Mn1Ⅱ and Mn4Ⅲ) at the open end of "C" shaped cluster and keep rather large distance. Two histidine residues coordinate to the other two manganese ions in higher oxidation state (Mn2Ⅳ and Mn3Ⅳ ) through their nitrogen atoms of the imidazole. Cl bound as terminal ligand to Mn4Ⅲl is connected to Ca, and the latter is needed to maintain the special configuration of two Mn2O2 units by bridged-oxo and bridged-carboxylate ligands. The whole structure of oxygen evolution center is asymmetry. A new mechanism for oxygen evolution invokes predictions of asymmetric oxidation of two H2O molecules, dynamic structural changes of oxygen e-volving center and indirect proton transport, etc. Only in S2 state, could Mn1Ⅳ = O. intermediate with high oxidation potential be formed. The S2→S3 process occurs with significant structural changes, as well as intramolecular and intermolecular hydrogen transfer. The S3 state corresponds to intermediate of Mn1Ⅳ-O… H… O-Mn4Ⅳ . During S3→ [S4] →S0, the O-O bond is formed only in S4 state. The change of nucleophilic interaction between Cl and manganese ions different oxidation states has consequence for the significant structural changes in H2O oxidation process.     

半实物仿真中的期望频率特性控制研究

根据半实物仿真系统中期望输出预知的特点,讨论了相应的离散控制问题。首先提出了给定带宽的零相位滞后离散模型,对不可抵销零点的补偿方法进行了研究,并按该模型设计了相应的利用未来信号的前馈控制器。根据该方法可以获得近似的理想闭环模型。     

刚体平衡问题再研究

以刚体的平衡方程为理论依据推断出刚体在各种运动状态下能否处于平衡状态，并导出处于平衡状态所满足的运动学条件；同时对刚体在平面力系作用下平衡条件的等价条件作了证明。     

油田措施规划的随机期望值模型

措施规划对延长油田增产稳产年限,降低开采成本,提高采油速度和采收率,实现措施优化配置十分必要.以油田措施增产最大化为目标,兼顾成本、工作量等目标,建立了油田措施规划的随机期望值模型,并给出了模型的混合智能算法.实例表明,该模型理论基础严格,求解方法科学有效,并具有一定的智能性,为油田措施规划提供了新的决策依据.     

试谈以学生为中心的化学教学设计

对以学生为中心的化学教学设计的内涵和特征作了初步的探讨，并分析盐类水解的化学程序启发教学设计，是如何充分体现了以学生为中心。