D+CD4→CD3+D2反应的量子含时动力学研究

运用半刚体振动转子靶(semirigid vibrating rotor target)模型,利用含时波包法(TDWP method),对反应D+CD4→CD3+D2进行了量子含时动力学研究与计算.反应几率随平动能的变化图象,呈现出显著的量子共振特性.并通过对v=0时,j=0,1,2的反应几率以及j=0时,v=0,1的反应几率的计算,对该反应的空间效应进行了研究与分析.     

The maximum and minimum degrees of random bipartite multigraphs

In this paper the authors generalize the classic random bipartite graph model, and define a model of the random bipartite multigraphs as follows:let m = m（n） be a positive integer-valued function on n and ζ（n,m;{pk}） the probability space consisting of all the labeled bipartite multigraphs with two vertex sets A ={a₁,a₂,...,a_n} and B = {b₁,b₂,...,b_m}, in which the numbers t_ai,b_j of the edges between any two vertices a_i∈A and b_j∈ B are identically distributed independent random variables with distribution P{t_ai,b_j=k}=pk,k=0,1,2,...,where pk ≥0 and ∞Σk=0 pk=1. They obtain that X_c,d,A, the number of vertices in A with degree between c and d of G_n,m∈ζ（n, m;{pk}） has asymptotically Poisson distribution, and answer the following two questions about the space ζ（n,m;{pk}） with {pk} having geometric distribution, binomial distribution and Poisson distribution, respectively. Under which condition for {pk} can there be a function D（n） such that almost every random multigraph G_n,m∈ζ（n,m;{pk}） has maximum degree D（n）in A? under which condition for {pk} has almost every multigraph G（n,m）∈ζ（n,m;{pk}） a unique vertex of maximum degree in A?     

多原子分子在金属表面解离吸附的量子动力学研究

利用SVRT模型计算CD4在Ni(100)表面的解离几率随动能的变化关系, 给出对应初始状态(v=1, 2, 3, j=1)和(v=2, j=1, 3, 5)时的计算结果, 画出了解离关系曲线.     

广义特征值的Wilkinson条件数

1．引言设AE＊”“”是可相似对角化矩阵，从而有可逆阵X，YE＊”””使得那么，A的特征值Aj的Wilkinson条件数定义为［1］若Aj为重特征值，则如上定义的条件数不唯一，因而应用不方便．最近，SunI61针对半简单卜misimPle）特征值引入了Wilkinson条件数，并把Wilkinson于1972年证明的一条结果进行了推广．作者在［3］中对简单广义特征值引入了Wilkinson条件数，并指出Wilkinson定理的推广形式．但如何针对半简单广义特征值引人Wilkinson条件数仍没有解决．解决这个问题有利于扰动理论研究，并在分析计算结果精度时有用．若不特别说明…     

分子动力学模拟和自由能计算研究孕酮和孕酮受体蛋白的结合模式

孕酮在确立和维持妊娠中起到了关键的作用. 为了研究孕酮和孕酮受体蛋白的结合模式,进行了3.5纳秒的分子动力学模拟,用 MM-PBSA\GBSA方法计算了结合自由能. 自由能分解和丙氨酸扫描两种方法说明,残基 Leu718, Met756, Met759, Phe778 和 Tyr890 对于结合抑制剂作用明显,这些残基的主要作用能是范德瓦尔斯作用能. 这一研究结果可以指导孕酮受体蛋白抑制剂的优化     

O(3P)+CD4反应的含时波包动力学计算

基于Modified Jordan和Gilbert的势能面,运用SVRT(semirigid vibrating rotor target)模型和TDWP(Time-Dependent Wave Packet)方法,对O(3P)+CD4反应体系进行了含时量子动力学计算,给出了该体系的总反应几率,散射截面和热速率常数等结果.通过对j=0时, v=0,1的反应几率的计算,看出D-CD3的振动激发,极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献. 而对于v=0时j=0,1,2,3的反应几率的计算,得出转动量子数j的增大,也会使反应几率有较大的提高,但反应阈能基本不变.     

基于经验模态分解和小波阈值的冲击信号去噪

冲击信号是非线性的并且容易受到噪声污染。为研究冲击信号去噪的问题,本文针对经验模态分解(Empirical Mode Decomposition,EMD)去噪和小波阈值去噪方法存在的不足,提出了基于EMD的小波阈值去噪方法。单纯的EMD去噪方法会在去除高频噪声的同时压制高频的有效信息。本文将EMD与小波阈值去噪相结合,利用连续均方误差准则确定含噪较多的高频固有模态函数(Intrinsic Mode Function, IMF),对高频IMF分量进行小波阈值去噪,以分离并保留这些分量中的有效信息,同时保持低频IMF分量不变。对模拟数据和实际冲击信号进行去噪处理,结果表明,基于EMD的小波阈值去噪方法的去噪效果优于单纯的EMD去噪方法和小波阈值去噪方法。     

Experimental measurement of the correlation between CT number and heavy ion range

For precision delivery of the Bragg peak of a heavy-ion beam to a target volume in ion beam therapy, it is necessary to know the tissue stopping power. A general approach to solve this problem in ion beam therapy is to convert X-ray CT (computed tomography) numbers into water-equivalent path length (WEPL) coefficients using a CT-WEPL calibration curve for all voxels traversed by the beam. This work aims at establishing a CT-WEPL coefficient calibration curve for the heavy ion therapy project at IMP, so as to compute the range of carbon ion beams in tissues easily according to the patient CT data. Several tissue-equivalent materials were applied to measure their WEPL coefficients using a high-energy carbon ion beam in this work. A CT-WEPL calibration curve was obtained through fitting the measured data, which can be used directly for dose optimization and facilitates the design of patient treatment plans significantly at IMP.     

Stereodynamics of the He ＋ D2^＋ → HeD^＋ ＋ D Reaction on the PALMIERI Surface

Using the quasi-classical trajectory method, the product rotational polarization of the ion-molecule reaction He^＋D2^＋ has been calculated at different collision energies on the PALMIERI potential energy surface [Palmieri et al. Mol. Phys. 98 （2000） 1835]. The distribution angle between k and j′, P（Or）, the distribution of the dihedral angle P（Фr）, and the angular distribution of product rotational vectors in the form of polar plots in θr and Фr are calculated. In addition, four polarization-dependent differential cross sections are also presented in the center-of-mass frame, respectively. The results indicate that the rotational polarization of the product HeD^＋ presents different characters for different collision energies. These discrepancies may be ascribed to the different collision energies and constructions of the potential energy surface.     

He+H2+→HeH++H反应的从头算势能面

运用多参考组态相互作用(MRCI)方法及aug-cc-pv5z基组构造了HeH+2体系基态(12A′)从头算势能面.采用多体展开法共拟合了8840个能量点,拟合误差为0.0677 Kcal/mol.基于新势能面,采用准经典轨线方法计算了碰撞能在0～2 eV范围内的积分反应截面,计算结果与实验结果符合较好.