双共价因子在半磁半导体HgS:Co2+光谱中的应用

本文采用一种适用于共价晶体的含双共价因子(N_t≠N_e)的能量矩阵计算方法,研究了Co²⁺离子在HgS中的光学吸收谱,并对结果进行了讨论.研究结果表明,对于共价性强的晶体,Racah参量A对能级跃迁的贡献不能忽略.     

基于函数映射的快速傅里叶变换算法

给出了一种新的快速傅里叶变换算法.算法利用了傅里叶变换因子C_N^kn、S_N^kn的对称特性,将函数序列x(n)个数压缩至四分之一.对其压缩后的函数序列,按其相邻函数值之差映射为函数p(n),同时对傅里叶变换因子C_N^kn、S_N^kn按累进求和映射为A_N^kn、B_N^kn.不同于FFT算法要求N为2的整数次幂,该算法中N可为任何偶数.对诸如方波、三角波、锯齿波及可分解为阶梯波的光学图象、特别是二值光学图象,能极大地减少计算量,某些情形低于FFT算法的计算量.     

ILC上Z玻色子与荷电top-pion对联合产生过程的研究

在国际直线对撞机(ILC)上顶色辅助的人工色(TC2)模型下对Z玻色子与荷电top-pion对联合产生过程e⁺e^- → Zπ_t⁺π_t^-进行了研究. 计算了过程e⁺e^- → Zπ_t⁺π_t^-的产生截面, 发现在TC2模型所允许的参数空间范围之内该过程的截面最大可达到1 fb. 考虑到荷电top-pion的主要的衰变模式π_t⁺ → tb, 发现该截面在ILC能产生很可观的事例数.     

几种纤锌矿相硫族和磷族半金属铁磁体磁电性能的第一性原理

采用基于密度泛函理论中的广义梯度近似的第一性原理研究, 优化了纤锌矿结构化合物CrX(X=As、Sb、O、Se和Te)的几何结构, 并详细计算了它们的磁电性能． 结果表明, 这些磷族或硫族化合物在费米面处的自旋极化率均为100%, 分子磁矩分别为整数3.00和4.00 μB; 分子磁矩主要来自于Cr离子; 磷族和硫族化合物中存在亚铁磁性耦合; 它们的居里温度均较高; 磷族和硫族化合物中Cr离子的电子结构分别为a²_1g↑↓t⁴_1u↑↓t¹_1u↑e²_g↑和a²_1g↑↓t⁴_1u↑↓t¹_1u↑t³_2g↑.     

采用二维坐标和变分方法计算磷烷阳离子的伞型振动

提出一个新的二维变分方法计算PH₃⁺(X²A₂")的对称伸缩振动(v1)和伞形振动(v2). 因为采用了对称化的笛卡尔坐标,所以动能项变得简单,同时伞形振动模式也能得到很好的反映. 相比采用经常使用的一维模型计算伞形振动,这个二维模型不需要约化质量的假设,同时也考虑了v1和v2振动模式之间的相互作用. 用二维模型对PH₃⁺首次进行了计算, 前七个能级的理论值和实验值的平均相对误差小于3 cm^{-1. 用相同的方法也计算了NH₃,结果没有PH₃+理想,说明这个方法有一定的局限性.}     

氮化钽团簇阴离子Ta3N3-解离吸附N2中的15N/14N同位素交换研究

氮气分子的吸附和活化是固氮研究中的重要过程. 近年来过渡金属氮化物由于在合成氨催化研究中的优异表现而受到广泛关注. 但是,氮化物物种与氮气分子在高温下反应的微观机制仍然不清楚,而该过程对于认识反应中的温度效应以及缩小气相团簇体系和凝聚相体系间的差距具有重要意义. 本文使用质谱观测到氮化钽团簇阴离子Ta₃¹⁴N₃^-和¹⁵N₂在高温下(393∽593 K)发生¹⁵N/¹⁴N同位素交换而产生¹⁴N₂/¹⁵N¹⁴N. 结合理论计算,阐述了同位素交换反应的微观机理以及升高温度对于N₂在Ta₃N₃^-上解离吸附的促进作用. 而在对比实验体系Ta₃¹⁴N₄^-/¹⁵N₂中,观察到升高温度只能加速¹⁵N₂在吸附产物Ta₃¹⁴N₄¹⁵N₂^-上的脱附. 这是由于氮空位是氮化物物种活化氮气的必要条件,而Ta₃N₄^-中由于不存在氮空位因此不能活化和解离氮气. 该研究为合成氨中氮化物物种中氮空位的作用提供了重要信息并且为固氮研究中高效催化剂的设计提供了线索.     

原子的解析波函数

我们设计了一套变分波函数,用来计算了周期表中前面十个原子的能量。我们设计的单电子试探波函数具有下列形式:1s:ψ₁(r)=N₁e^-μαr[1+(μbr)²], 2s:ψ₂(r)=N₂[(μr)e^-μr-Ne^-μcr], 2p:ψ₃(r)=N₃(μdr)cosθe^-μdr, ψ₄(r)=N₄(μdr)sinθe^iφ-μdr, ψ₅(r)=N₅(μdr)sinθe^-iφ-μdr。式中的a,b,c,d及μ为五个变分参数。N₁,N₂,N₃,N₄与N₅为归一化因子;N由ψ₁与ψ₂的正交条件来决定。用这种波函数来计算原子的能量,所得的结果比莫尔斯等人(P.M.Morse,L.A.Young and E.S.Haurwitz)用他们设计的四参数波函数所算得的结果为好,更接近实验值,同时也接近于由自洽场所算出的结果。若我们的波函数中固定c等于1不变,这时就变为只有四个参数的波函数,结果仍比莫尔斯等人的好。     

高分辨的一氧化二氮光解离实验研究

利用"时间切片"离子速度成像技术研究了N₂O分子在134.20、135.20和136.43 nm波长下的真空紫外光解动力学. 实验中通过采集解离产物O(¹S_J=0)的离子影像来研究O(¹S_J=0)+N₂(X¹∑_g⁺)这一解离通道. 从各个波长下的实验影像可获得产物N₂(X¹∑_g⁺)的振动态分辨的结构,进而得到产物的总平动能谱和产物N₂的振动态布居. 实验结果表明在实验的光解波长下,产物N₂(X¹∑_g⁺)主要布居在v=2和v=3. 此外,还得到了产物N₂的振动态分辨的各向异性参数β,从中发现产物N₂的β值在三个解离波长下均表现出相似的特征,即随着振动量子数的增大,β值从趋近于2逐渐减小至1.4. 这一现象表明低振动态产物是通过一个以平行跃迁解离为主的解离过程产生的,而高振动态的产物来自于一个更加弯曲的中间构型的解离. 此推论与在平动能谱中所见到的最强转动态布居随着振动量子数的增大而出现的位移是相一致的.     

空气放电非平衡等离子体的模拟计算

 基于空气放电非平衡等离子体动力学,对空气放电进行了数值计算,分析了放电后等离子体中的主要粒子（N₂(v6),N₂(A3),O₂(a1),O和O₃）数密度随起始温度、电子数密度和约化场强的变化趋势。计算结果表明,随着初始温度的升高,空气放电产生的粒子数密度增加。温度为300 K时,放电产生的O原子数密度最大值约为4.90×⁷ cm^-3,而当温度升高到400 K和500 K时,O原子数密度的最大值则相应地增加到5.2×10¹⁰ cm^-3和5.51×10¹⁰ cm^-3。约化场强的影响与温度类似,其中氮气的振动激发态N₂(v6)数密度随约化场强的变化幅度不明显。电子数密度增加,粒子数密度大幅增加,氮分子的激发态N₂(A3)粒子数密度与电子数密度保持严格的线性关系。     

胸腺嘧啶低能量VUV光解离路径的实验和理论研究

利用同步辐射真空紫外光电离质谱和理论计算研究了胸腺嘧啶的光解离反应路径, 通过改变光子能量得到不同的质谱信号, 光子能量在12.0 eV时主要的碎片有m/z=98 (C₄H₆N₂₄O⁺)、97 (C₄H₅N₂O⁺)、84 (C₃H₄N₂O⁺或C<     

二维声场预测的快速多极基本解法

传统基本解法在二维大规模模型的声场求解过程中,系统方程形成和求解的计算量正比于自由度N的二次方O(N2)和三次方O(N3),求解效率低;为此,引入快速多极子算法并采用广义极小残差法迭代求解,提出一种用于二维声场预测的快速多极基本解法。对无限长圆柱体及二维类车体辐射模型的仿真结果表明,当N为3000时,分别采用快速多极基本解法与传统基本解法求解所需的时间比值约为百分之四,且N越大比值越小;最终实现系统方程的形成和求解的计算量降低到正比于自由度O(N),提高了对二维大规模模型声场预测计算效率。      

时域积分方程数值求解中自项的修正方法

提出了一种修正二维瞬态散射问题中矢量势自项(selfterm)的计算方法.在传统方法中,矢量势用三维格林(Green)函数表示,其中在自项计算中通常忽略同一面块上的源点和场点之间的时间延迟,修正方法中引入了这种时间延迟.并进行了数值实验.这种修正传统方法对开结构瞬态散射问题的电场积分方程能得到稳定的解.     

Operator Splitting Implicit Integration Factor Methods for Stiff Reaction-Diffusion-Advection Systems

For reaction-diffusion-advection equations, the stiffness from the reaction and diffusion terms often requires very restricted time step size, while the nonlinear advection term may lead to a sharp gradient in localized spatial regions. It is challenging to design numerical methods that can efficiently handle both difficulties. For reaction-diffusion systems with both stiff reaction and diffusion terms, implicit integration factor (IIF) method and its higher dimensional analog compact IIF (cIIF) serve as an efficient class of time-stepping methods, and their second order version is linearly unconditionally stable. For nonlinear hyperbolic equations, weighted essentially non-oscillatory (WENO) methods are a class of schemes with a uniformly high-order of accuracy in smooth regions of the solution, which can also resolve the sharp gradient in an accurate and essentially non-oscillatory fashion. In this paper, we couple IIF/cIIF with WENO methods using the operator splitting approach to solve reaction-diffusion-advection equations. In particular, we apply the IIF/cIIF method to the stiff reaction and diffusion terms and the WENO method to the advection term in two different splitting sequences. Calculation of local truncation error and direct numerical simulations for both splitting approaches show the second order accuracy of the splitting method, and linear stability analysis and direct comparison with other approaches reveals excellent efficiency and stability properties. Applications of the splitting approach to two biological systems demonstrate that the overall method is accurate and efficient, and the splitting sequence consisting of two reaction-diffusion steps is more desirable than the one consisting of two advection steps, because CWC exhibits better accuracy and stability.     

Extracting hidden weak sinusoidal signal with short duration from noisy data: Analytical theory and computational realization

Signal detection is both a fundamental topic of data science and a great challenge for practical engineering. One of the canonical tasks widely investigated is detecting a sinusoidal signal of known frequency ω with time duration T :I(t) = A cos ω t + Γ(t), embedded within a stationary noisy data. The most direct, and also believed to be the most efficient,method is to compute the Fourier spectral power at ω : B = 2 T T0 I(t) ei ω tdt. Whether one can out-perform the linear Fourier approach by any other nonlinear processing has attracted great interests but so far without a consensus. Neither a rigorous analytic theory has been offered. We revisit the problem of weak signal, strong noise, and finite data length T = O(1), and propose a signal detection method based on resonant filtering. While we show that the linear approach of resonant filters yield a same signal detection efficiency in the limit of T →∞, for finite time length T = O(1), our method can improve the signal detection due to the highly nonlinear interactions between various characteristics of a resonant filter in finite time with respect to transient evolution. At the optimal match between the input I(t), the control parameters, and the initial preparation of the filter state, its performance exceeds the above threshold B considerably. Our results are based on a rigorous analysis of Gaussian processes and the conclusions are supported by numerical computations.     

电磁多极场的分析和计算

多极系统是由几个对称地放置在方位角方向上、并具有一定电(磁)位的电(磁)极所组成的系统。它们所产生的非旋转对称场称为多极场。多极场是一种广泛类型的电磁场。例如包括了各种偏转场,四极、六极、八极透镜场等。它们在电子束器件、电子光学仪器和高能加速器中得到广泛应用。本文采用傅里叶展开法将求解空间(三维)的电磁多极场问题化为求解一系列的二维谐波电(磁)位的问题。这些谐波电(磁)位满足一定的二阶偏微分方程,在一定的边界条件下,可以采用逐次张弛方法进行求解。然后将谐波电(磁)位迭加,便得到所要求的多极场的电(磁)位分布。编制了计算电磁多极场的通用程序。对于几种典型的多极场模型(单个和二单元的四极透镜,以及圆柱环形偏转线圈等)进行了计算与检验。计算实践表明,这种傅里叶展开法适用于计算电子束器件和各种电子光学仪器中的多极场,并可算出其边缘效应(弥散场),因此具有一定的意义。 关键词：     

湍流场中被动标量的细微结构

本文采用直接数值模拟方法,在具有平均标量梯度的各向同性湍流中,研究被动标量的小尺度结构特性及其与湍流场中应变与涡量的关系.对欧拉统计量及拉格朗日统计量的统计表明:标量耗散的形成主要是由于标量梯度同流场的应变张量压缩主轴耦合的结果,而涡量对标量梯度的形成只有较弱的影响,然而它可以间接影响大强度标量耗散的产生.强标量耗散的细微片状结构的形成时间尺度大约为10倍Kolmogrov时间尺度;在形成强标量梯度的细微片状结构过程中,应变强度随标量梯度同步增大,而涡量则先减小后增大,并在5倍Kolmogorov时间尺度时达到最大.     

NMR-Based amide hydrogen-deuterium exchange measurements for complex membrane proteins: development and critical evaluation

A method for measuring site-specific amide hydrogen-deuterium exchange rates for membrane proteins in bilayers is reported and evaluated. This method represents an adaptation and extension of the approach of Dempsey and co-workers (Biophys. J. 70, 1777-1788 (1996)) and is based on reconstituting (15)N-labeled membrane proteins into phospholipid bilayers, followed by lyophilization and rehydration with D(2)O or H(2)O (control). Following incubation for a time t under hydrated conditions, samples are again lyophilized and then solubilized in an organic solvent system, where (1)H-(15)N HSQC spectra are recorded. Comparison of spectra from D(2)O-exposed samples to spectra from control samples yields the extent of the H-D exchange which occurred in the bilayers during time t. Measurements are site specific if specific (15)N labeling is used. The first part of this paper deals with the search for a suitable solvent system in which to solubilize complex membrane proteins in an amide "exchange-trapped" form for NMR quantitation of amide peak intensities. The second portion of the paper documents application of the overall procedure to measuring site-specific amide exchange rates in diacylglycerol kinase, a representative integral membrane protein. Both the potential usefulness and the significant limitations of the new method are documented.     

Experimental evidence of core modification in the near drip-line nucleus 23O

The longitudinal momentum (P(axially)) distributions of one- and two-neutron removal fragments ((21,22)O) of 23O from the reaction with a C target at 72 A MeV have been measured for the first time using a new direct time-of-flight method with nearly full acceptance for the breakup fragments. The unexpectedly narrow width of 21O ( 115 +/- 34 MeV/c in FWHM) is consistent with two neutrons occupying the 2s(1/2) orbital in 23O. This indicates modification of core (22O) structure for neutron halo-like sd shell nuclei near the drip line. This also suggests the lowering of the s orbital providing a justification for the N = 16 magic number.     

Transient vortex states in Bi2Sr2CaCu2O(8+delta) crystals

A high temporal resolution magneto-optical system is employed to observe the time evolution of the vortex structure in Bi(2)Sr(2)CaCu(2)O(8+delta) crystals after a sudden application of a magnetic field. The magneto-optical images reveal dynamic coexistence of two vortex phases: a quasiordered phase in the sample interior and a transient disordered phase near the sample edges. The border between these two phases, marked by an abrupt change in the gradient of the local induction, moves with time. This motion enables tracing the decay of the transient state and the concurrent growth of the thermodynamic vortex phases. The growth rate is sensitive to the location in the field-temperature phase diagram.     

Direct equilibration of soil water for delta(18)O analysis and its application to tracer studies

Current methods for stable oxygen isotopic (delta (18)O) analysis of soil water rely on separation of water from the soil matrix before analysis. These separation procedures are not only time consuming and require relatively large samples of soil, but also have been shown to introduce a large potential source of error. Current research at Queen's University Belfast is focused on using direct equilibration of CO(2) with the pore water to eliminate this extraction step using the automated Multiprep system and a Micromass Prism III isotope ratio mass spectrometer (IRMS). The findings of this research indicate the method is less time consuming, more reliable, and reproducible to within accepted limits (+/-0.1% per thousand delta (18)O). In this study the direct equilibration method is used to analyse delta (18)O tracer profiles in the unsaturated zone of field soils, concurrently with chloride tracer profiles, which can be used to assess infiltration rates and mechanisms through the unsaturated zone. Copyright 1999 John Wiley & Sons, Ltd.