四氰基乙烯-四甲基乙烯体系光诱导电子转移双势阱的从头算研 究

以两态模型为基础,用从头算方法,在DZP[所有原子带极化函数的Dunning(9s,5p)/(3s,2p)]基组水平上对四氰基乙烯与四甲基乙烯间的电子转移进行理论计算。通过孤立给体和受体的几何构型优化,计算了给体的电离能和受体的电子亲和能。计算表明,在光诱导电荷分离之后的返回电子转移处于高放热的Marcus反转区。通过碰撞配合物的结构优化和电荷分离处理,在线性反应坐标近似下得到四甲基乙烯-四氰基乙烯配合物电荷分离反应的双势阱,进而获得反应热,键重组能,以及跃迁能。     

溶液中离子－偶极子俘获力常数及离子内氛重组能标度

本文基于重组现象改进的自交换模型及离子－偶极子俘获力场势，提出了描述外氛电子转移机理中溶液离子内氛重组织效应的能量指标的一种新的标度方法，并对公式中所含参数利用离子－偶极子俘获力场势进行了确定。结果表明该方法有效地改进了前人的工作，取得了与实验光谱标度数据一致的结论，并与光发射实验结果吻合较好。它避免了因缺乏溶液中可信的振动光谱数据在计算内氛重组能上的困难，通过易得的离子和配体的性质参数给出了一种简便而精确的计算方案。     

偶极-偶极相互作用的探讨(I)

用增强拉曼光谱和电势调节红外光谱探讨偶极－偶极相互作用时，吸附带强度变化比频率位移更为重要．因为其它因素，如吸附物位置不均匀，通过金属表面的诱导作用等也能引起频率的稍微位移，但这些因素均不能解释强度转移效应．分子间的振动相互作用主要通过它们的偶极场，吸附分子吸收峰强度的转移与它们的电子极化率的屏蔽作用密切相关，相关势近似（CPA，CoherentPotentialApproximation）已广泛用于讨论分子间的振动相互作用［1］．本文用CPA方法计算了C（ZXZP’CN一、“CN丫All（100）体系的吸收光谱，并与吸附在粗化金电极上的…     

光诱导下卟啉蒽醌分子内电子转移过程的研究(Ⅰ)──荧光法

利用荧光手段对自制的3种卟啉蒽醌化合物及其锌配合物与母体卟啉进行了研究，计算了各种化合物单重激发态的能量Es、荧光量子产率及荧光猝灭百分率．从荧光猝灭的角度证明它们确实能在光激发下进行分子内电子转移，形成分子内电荷分离态．同时探讨了有机碱的轴向配位及溶剂对PAQ化合物荧光性质的影响．     

离子对生成反应Li+I2→Li++I2-的理论研究:从头算势能面和反应几率

采用QCISD(T)方法进行了构型优化及势能面扫描.电荷布居分析采用QCISD,对Li+I₂→Li++I₂^-离子对生成反应进行了系统的从头算理论研究:(1)构筑了两电子态(离子性²B₂态和中性分子2A1态)的完全从头算势能面,找到了两电子态势能面上的最低能量反应途径及两势能曲面的交线,据此确定了离子态与中性分子态之间的最可几交叉半径(R_c^max),计算了该处电子精细结构,得到的电子亲合能和解离能与实验光谱数据相吻合;(2)用Landau-Zener公式计算了离子对生成几率,发现了散射共振态的存在,这一结果与Na+I2→Na⁺+I₂^-体系非常相似,并比较了可得到的实验数据.     

AMl-MO理论对方酸燃料结构和电子性质的研究

通过对一系列具有C－5取代基的吲哚方酸菁染料的AM1分子轨道计算，研究了染料结构和基态与单线激发态电子特性，并用（＋）（-）sparkles模拟溶剂化作用，通过AM1－CI计算的染料吸收波长接近实际测量值，并通过基态与单线激发态原子电荷密度的变化，讨论取代基效应对吸收波长的影响；循环伏安法测量的染料有两个可逆的氧化电位，电位数值随取代基给电子性的增加而减小．第一氧化电位与AM1计算的染料离子电离势，用测量的跃迁能校正的电子亲和能与AM1计算值均有很好的线性关系．     

胶束辅助的酞菁给体-碳纳米管受体超分子自组装及光诱导长寿命电荷分离态

利用十二烷基硫酸钠(SDS)阴离子胶束能够稳定分散单壁碳纳米管(SWCNT)和解聚富集四磺酸锌酞菁(ZnPcS₄)的能力, 组装了ZnPcS₄-SWCNT的电子给体-受体对来模拟光合作用的原初电子转移过程. 用稳态和时间分辨荧光法研究了相应的给体-受体分子间和分子内的光诱导电子转移速率, 用激光闪光光解技术检测了生成的电荷分离态. ZnPcS₄-SWCNT的电子给体-受体组装体在707 nm处出现了基态特征吸收峰, 但是复合体不产生荧光, 这主要归因于有效的分子内光诱导电子转移过程. 瞬态吸收光谱检测到相应的离子对, 动力学衰减结果表明, 电荷分离态的寿命长达42 μs. 这一长寿命电荷分离态的形成, 主要是因为ZnPcS₄是良电子给体(低氧化电位), SWCNT是好的电子受体, 使得三重态电子转移能够发生, 生成三重态电荷分离态.     

液态RbCl的态密度

给出了在分子动力学模拟基础上Fumi-Tosi势离子液体的正则模式分析方法,用Fumi-Tosi势(包括长程势)代替Lennard-Jones势,并且用等效Coulomb势处理长程Coulomb作用.讨论了Hessian矩阵元的计算方法和Hessian矩阵特征值的计算方法.计算实践表明，取用余误差函数形式的等效库仑势,可以合理地得到Hessian矩阵和态密度.液态RbCl中构型平均态密度的数值结果表明，液态RbCl的态密度表现出与Lennard-Jones液体的态密度相仿的特点.     

电子转移的外电场效应——苯分子与苯正离子自由基间电子 …

基于半经典电子转移理论，结合量子化学计算，城ＨＦ／ＤＺＰ水平上，研究外电场作用下平行的苯分子－苯正离子自由基体系（Ｃ６Ｈ４）２＾＋的分子内电子转移问题。在给体和受体几何构型优化的基础上，用线性反应坐标确定电子转移过渡态，分别用两态变分方法和基于Ｋｏｏｐｍａｎｓ定理的分子轨道跃迁能方法计算电子转移矩阵元ＶＡＢ，讨论了ＶＡＢ对给体和受体中心距ｄ的指数衰减关系，取中心距为０．６ｎｍ，研究了外电场对反应热     

NH_3/NH_3~+体系电子转移性的黄金规则研究

用密度泛函理论(BEP86, B3LYP)在6-31G~*, 6-311+G~*基组水平上和从头算方 法[MP2(FULL)/6-311+G~*]优化了NH_3和NH_3~+以及复合物(NH_3…NH_3)~*的几何 构型，计算了体系稳定化能，然后用MP2（FULL）／6－311＋G”＊方法扫描势有面 找出不同N－N接触距离的活化志体系的能量、活化能、耦合矩阵元，利用黄金规则 计算出不同的N－N接触距离的电子转移速率。并讨论了活化态体系的能量、活化能 、耦合矩辄元和Franck-Condon因子及电子转移速率与接触距离的依赖关系。进一 步验证了黄金规则应用于电子转移反应的正确性。     

Experimental considerations of myocardial single photon emission CT image with a cardiac phantom

We studied the quantity of thallium-201 myocardial single photon emission CT (SPECT) image with a cardiac phantom. The myocardial SPECT image is influenced by several causes, i.e., the absorption of gamma rays, collimator aperture, statistical noise and limited angle of rotation in data acquisition. The attenuation correction under the assumption of uniform distribution is not sufficient, so we have to consider the actual distribution of absorption. The effects of the nonuniform attenuation are most prominently appeared when we evaluate the quantity by the integral method. The aperture characteristics of a collimator are decided by the distance between the rotational center of the gamma camera and the collimator surface. Simultaneously scattered gamma rays affect the reconstructed image in the low frequency component, so the effective attenuation coefficient varies gradually. The statistical noise intermixed in the projection data generate artifacts like as lump-shaped pattern. The noise are clearly appeared in the spatial frequency upper than 0.25 cycle, so the low-pass filter are required with that of cut-off frequency. Moreover to enhance the details of the radionuclide distribution of cardiac muscle, the Wiener filter should be applied. The scan area also affects the appearance of the artifact in the myocardial SPECT image. The 180-degree scan usually generates false defects just nearby the center of reconstructed cross section. And the positions are changed with the conditions of gamma ray absorber and its relative position to the myocardial area. The 360-degree scan should be used from the standpoint of reconstructing more quantitative image.     

对一种蓝色染料影象的象质评价

本文对黑白胶片经过特殊的蓝色成象工艺加工后形成的影象的质量进行了客观评价。结果表明,用蓝色成象工艺,感光度、特性曲线直线部分的斜率γ、最大密度及调制传递函数在低空间频率的响应等,均较黑白影象有不同程度的改善和提高;分辨率基本相同;粒度有些增高;调制传递函数的高频响应变坏。这种成象工艺用于对空间频率上限要求不高的一些成象体系,如X射线照象是有利的。这与临床诊断的主观评价的结果一致。     

基于影像处理的子孔径拼接算法研究

大口径天文望远镜传递的影像信息是人们认识与了解宇宙的重要手段,因此大口径望远镜面形质量的好坏决定了系统的分辨率。本文介绍了检测大口径光学元件面形的一种方法,即子孔径拼接检测方法。首先分别检测元件各个子孔径的面形数据,最后通过影像处理算法复原面形信息。利用MATLAB软件进行了子孔径拼接算法的仿真,复原抛物面元件的面形。提出了利用数字影像处理和立体视觉影像的方法提高检测面形的精确度。展望了拼接后得到的面形的影像处理算法仍需考虑的因素,对后续研究提出新的挑战。     

Consecutive radiofluorography and silver staining of two-dimensional gel electrophoretograms: application in determining the biosynthesis of serum and tissue proteins

The methodology for conventional radiofluorography of two-dimensional gels, followed by rehydration of the gel and subsequent silver staining, is described. The image obtained by radiofluorography is referred to as biosynthetic image, and the image obtained by silver staining as constitutive image. Since the two images are already in close register (the same gel), reliable identification of polypeptides by the two different assays is possible, and the comparison provides valuable information on the catabolism of each entity. The utility of this procedure is illustrated in experiments involving a labeling with L-[35S]methionine of an entire mouse. Both serum and tissue samples were analyzed by two-dimensional gel electrophoresis with the aim of determining several categories of polypeptides in terms of their biosynthetic rates and their composition.     

基于几何矩预分类的无人机遥感图像自动配准方法

图像配准技术是近些年来图像处理领域发展迅速的研究方向之一.在遥感领域内,图像配准更是实现图像融合、运动检测、图像校正、图像拼接等应用的一个关键步骤.尽管国内外目前在图像配准方面提出了很多方法,但不同方法适用的图像范围不同,很多时候需要人工干预进行方法的选择.尤其对于无人机这种快速、实时获取图像的新型遥感平台,如何集合不同方法的优点以实现图像自动配准成为了关键性问题.本文在比较分析了基于SIFT和SURF特征提取图像配准方法的各自优势后,提出基于几何矩的方法对图像进行预先分类,从而决定将其分配给何种方法进行配准,实现全程自动化.实验证明,这种图像自动配准方法在拓宽了图像应用范围的同时保证了良好的配准效果.     

An optical image stabilisation using a droplet manipulation on a liquid crystal and polymer composite film

ABSTRACT

We demonstrate an image system with an optical image stabilisation using a droplet manipulation on a liquid crystal (LC) and polymer composite film (LCPCF) to reduce motion blur while preserve image quality. Such an image system adopts a liquid lens on an LCPCF and the mechanism is on a basis of droplet movement on LCPCF whose position changes because electrically tunable orientations of LC molecules on the surface of LCPCF. The change of position of the liquid lens compensates the deviation of light as the image system is under a handshake vibration. As a result, the image system under handshake vibrations could keep a clear image. The operating principles are introduced, and the experiments are performed and discussed. The concept in this paper can also be extended to design other optical components for modulating direction of light.     

Off-Line Metrology on SEM Images Using Gray Scale Morphology

Discrimination and metrology results of microlithographic patterns from top-down SEM images are explored by means of morphological image analysis. The method relies on the use of various morphological filters on a top down SEM image. The resulted images are segmented in order to derive a quality factor which discriminates the candidate images as under- or fully-developed. Furthermore, the fully developed images are processed in order to extract useful measurements. The proposed image analysis methodology achieves for first time, to the authors’ knowledge, successful off-line discrimination between under-developed and fully-developed cases. For the latter case, the measuring method relies upon the evaluation of the connected regions in the SEM image after segmentation. This is expressed by the Useful Threshold Range (UTR), which corresponds to that specific value of connected regions obtained for the wider range of the threshold. The method is experimentally demonstrated by employing 72 test images from high resolution patterns. The evaluated critical pattern parameters are found in good agreement to those derived from on-line procedures.     

Automated mass spectrometry imaging with a matrix-assisted laser desorption ionization time-of-flight instrument

The automated use of a matrix-assisted laser desorption ionization (MALDI) mass spectrometer (MS) is described for image analysis of samples through implementation of new software for instrument control, data acquisition, and data analysis. The software permits automated acquisition of MS MALDI spectra to form an ordered data array and contains display features to provide images at one or more mass-to-charge ratio values. The technique can be used to scan tissue samples, blotted samples, gels, or other sample surfaces where the image analysis of that sample is required. The program achieves a time of typically 1 s per image point, permitting an analysis made up of large numbers of points with high spatial resolution up to 850 dpi. The features of the software are demonstrated in this paper with samples of printed images, where visible images can be compared to those obtained by mass spectrometry. Quantitative aspects are introduced by analyzing a series of sample spots containing different amounts of several proteins.     

Milestones in electron crystallography

Electron crystallography determines the structure of membrane embedded proteins in the two-dimensionally crystallized state by cryo-transmission electron microscopy imaging and computer structure reconstruction. Milestones on the path to the structure are high-level expression, purification of functional protein, reconstitution into two-dimensional lipid membrane crystals, high-resolution imaging, and structure determination by computer image processing. Here we review the current state of these methods. We also created an Internet information exchange platform for electron crystallography, where guidelines for imaging and data processing method are maintained. The server (http://2dx.org) provides the electron crystallography community with a central information exchange platform, which is structured in blog and Wiki form, allowing visitors to add comments or discussions. It currently offers a detailed step-by-step introduction to image processing with the MRC software program. The server is also a repository for the 2dx software package, a user-friendly image processing system for 2D membrane protein crystals.