开放性辅导答疑机制的研究与实现

在简要分析了已有远程辅导答疑模式的基础上，提出了一种新型的开放性辅导答疑机制，对此答疑机制进行了分析，并进一步讨论了基于此机制的远程辅导答疑系统的设计与实现．     

物理理论与美的统一

从物理学的概念、定义、定理、定律、公式中，浅谈物理学形式美的基本内容：对称美、简洁美、和谐美和多样统一美。     

期权理论在高新企业价值评估中的应用

分析了高新技术企业特点，说明了传统的企业价值评估方法不能应用于对高新技术企业的评估。如果把高新技术企业投资看成是为了获得一个未来取得现金流的机会，高新技术企业具有期权性质，就可以用期权理论及Black-Scholes模型评估高新企业的价值。     

The mechanism of ethylene polymerization by nickel salicylaldiminato catalysts - Agostic interactions and their kinetic isotope effects

The ethylene polymerization reaction of a neutral nickel catalyst was studied by DFT calculations at the Becke3LYP/6-31G(d) level of theory. As in related cases a β-agostic bond stabilizes the nickel alkyl ground states. Transition states for the insertion of the olefin show a distinct α-agostic interaction, which has not been observed for late metal polymerization catalysts before. An ethylene-alkyl complex was identified as the resting state of the reaction. The overall barrier height of the reaction amounts to 17.54 kcal/mol, which slightly increases to 17.60 kcal/mol for the polymerization of deuterated ethylene. Therefore, a small positive kinetic isotope effect (k_H/k_D = 1.09) can be calculated, which is caused by the α-agostic interaction in the transition state. A comparison to other late metal based polymerization systems reveals that the ethylene coordination step of highly active catalysts is significantly lower in energy compared to catalysts which are only moderately active.     

Integral Kernel Operators on Fock Space – Generalizations and Applications to Quantum Dynamics

A general theory of operators on Boson Fock space is discussed in terms of the white noise distribution theory on Gaussian space (white noise calculus). An integral kernel operator is generalized from two aspects: (i) The use of an operator-valued distribution as an integral kernel leads us to the Fubini type theorem which allows an iterated integration in an integral kernel operator. As an application a white noise approach to quantum stochastic integrals is discussed and a quantum Hitsuda–Skorokhod integral is introduced. (ii) The use of pointwise derivatives of annihilation and creation operators assures the partial integration in an integral kernel operator. In particular, the particle flux density becomes a distribution with values in continuous operators on white noise functions and yields a representation of a Lie algebra of vector fields by means of such operators.     

混沌动力学和湍流的统计理论

湍流是一个非线性复杂大系统,精细地研究其奇异吸引子的几何结构和动力学行为是不可能和不必要的,必须进行统计研究。湍流具有结构这一发现并不否定统计研究的必要性和合理性。混沌动力学为在更高层次上发展湍流统计理论奠定了基础。     

钛酸铋的热力学理论

利用点群４／ｍｍｍ的对称性给出了应力作用下的钛酸铋的弹性吉布斯自由能的表达式，并导出了自发应变，介电性质和压电性质。     

先秦《孝经》之学的发生

《孝经》是先秦时代的著作 ,在其成书过程中 ,曾子是一个关键性人物。从诸子之说与《孝经》的关系看 ,《孝经》之学在战国之季已经萌生。萌生之初的《孝经》有一个重要特征 ,就是与天子之事密切相关。     

四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

铁分子Fe2的自旋极化效应

采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4；光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1)；离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1)；并得到了 Murrel-Sorbie 函数.