密度泛函理论研究琥珀酰苯胺和联丁二酰亚胺

通过HF/3- 2 1G从头计算求得琥珀酰苯胺 (PHSIM)和联丁二酰亚胺(BSIM )的内旋转位能曲线 ,在密度泛函理论B3LYP/6 - 31G 水平对能量极小点所对应的稳定构型进行全优化 ,并作集居数分析、自然键轨道分析和简正振动分析 ,获得它们的几何构型、电子结构、红外光谱和热力学性质。结果表明 ,PHSIM和BSIM均以非平面构型存在 ,前者分子中五员环和六员环之间的夹角约为 4 3°;后者的 2个五员环平面相互垂直。它们分子中羰基伸缩振动带均分裂为 2个 ,在PHSIM中为 1 74 0cm-1 、1 795cm-1 ,而在BSIM中为 1 773cm-1 、1 80 2cm-1 ,且低频带的振动强度远大于高频带。由振动频率计算了标题物在 2 98～ 80 0K温度范围的热力学函数 ,通过原子化反应由B3LYP能量估算了它们的标准生成热     

求解极大极小问题的调节熵函数法的收敛性

对调节熵函数法的收敛性作了理论分析.     

考虑借贷过程的比例再保险最优控制模型

在一类带分红过程比例再保险模型的基础上,把借贷过程这一因素考虑进去,构造了一新的包括分红过程和借贷过程的比例再保险模型.利用随机分析中的最优控制理论,通过数学分析,针对不同的参数得出了不同情形下最优控制策略及相应的最大回报函数.     

He原子基态能量与波函数的变分计算

在He原子模型研究的基础上,采用了一种包含坐标张弛系数的试探波函数,对He原子的基态能量和解析波函数进行了变分计算,得到了比较理想的结果,其中在波函数取N=11时,氦原子基态能量与实验值相比,误差仅为0.014‰.     

入世对我国行政职能运行的影响

行政权力的运行必须适应社会的转型要求,随着社会的发展及加入 WTO,行政权力的运行方式必然要发生深刻的变革,从行政权力主导型转交为社会(市场)主导型。行政职能法律化是一个历史规律。     

Implementation of the finite deformation plastic theory-Tensor derivative and metal forging simulation

It has been shown that the traditional small deformation plasticity can be transplanted to the finite deformation plasticity by using the logarithmic strain measure only. In this way, the mathematical problem of how to find the derivative of a tensor function arises. In this paper, a general method for finding the derivative of a tensor function is proposed. Several metal forging examples are given.During the calculation, the mesh regeneration is not even invoked.     

Relations among gauge functions, metrics and Hausdorff measures

In this paper we discuss the relations among the doubling condition, equivalence of the Hausdorff measures and equivalence of metrics. We will show that H ρ,g1 and H ρ,g2 are equivalent for any compact metric space (X,ρ) if and only if g1 and g2 are equivalent gauge functions. Then, we prove that for given c∈(0,∞)＼{1}, H ρ,g and H cρ,g are equivalent for any compact metric space (X,ρ) if and only if the gauge function g satisfies the doubling condition, where H ρ,g is the Hausdorff measure with respect to the metric ρ and gauge function g.     

Shift visual cryptography scheme of two secret images

A new visual cryptography scheme of two secret images, which is named the shift visual cryptography of two secret images, is given. The compound function family of a general construction model is also introduced. The uniqueness and validity of this model are proved, and the minimum rows and columns for realizing the scheme are obtained. Compared with visual cryptography of one secret image, the shift visual cryptography scheme can share two secret images with the same size of pixels expansion without losing the contrast. It has randomness and various forms, and furthermore, we can also visually recover two secret images even if the two shares are different in form and color.     

方程(t)=ax(t)+bx(t-τ)+cx(t+τ)关于[-τ,0]上的初始函数解的存在性

讨论了混合型方程x·(t)=ax(t)+bx(t-τ)+cx(t+τ)x(t)=φ(t)　　t≥0,t∈[-τ,0].其中φ(t)是任意给定的[-τ,0]上的连续函数,a、b、c∈R,当bc≠0时,对该混合型方程的所有解的基本形式做了详细讨论.     

Present-Day crustal deformation field in China continent inverted from GPS observations, earthquake moment tensor and quaternary fault slip rates

Based on the bi-cubic Bessel spline function method, we have inverted the present-day crustal horizontal velocity field and deformation field in China continent by combining with 410 GPS observations, 327 seismic moment tensors of earthquakes and fault slip rates in China and its neighboring areas, and considered the geological and geophysical parameters at the same time. The results reveal that the crustal movement mostly takes on compression in SN-NE direction and extension in EW-NW direction in China continent. The continent is rotating southeast and takes on a clockwise rotation image from the west to the east, particularly in the southeast of Tibet and Chuan-dian area. Different blocks have different deformation in China continent. The south China, Ordos and Northeast block have good integrity.The deformation in the western part of China is obviously stronger than that in the eastern part. The strong strains are focused on the Himalaya, east Tibet,west Tian Shan and Chuandian block etc. The deformation at the joint of blocks is stronger than that within the blocks. The China continent deformation not only has the strike-slip faulting and extrusion feature but also has the crustal shortening and thickening feature.