Cr20+、Cu25+和Lr99+离子精细结构能级和辐射寿命的计算

用扩展的全相对论多组态自洽场方法,计算了类铍离子Cr20+、Cu25+和Lr99+的170个精细结构能级和辐射寿命以及其他各种跃迁参数,能级的计算值和实验值符合得很好.     

HgII离子精细结构能级和辐射寿命

用全相对论多组态自洽场方法,计算了HgII离子的5d10nl、5d96s2、5d9nsnp、5d96p2和5d86s26p等组态的3840个精细结构能级和辐射寿命以及各种跃迁参数.能级的计算值和实验值符合得较好.同时,我们还发现了一些长寿命亚稳态能级.     

Fe XVII离子能级和振子强度的相对论多组态Dirac-Fock计算

本文用相对论多组态的狄拉克-福克(Dirac-Fock)(MCDF)近似方法计算了铁的类氖离子FeXVII的2p~53s,和3p和3d态的所有能级以及3s—3p,3p—3d跃迁的电偶极振子强度f值.理论计算的能级值同实验值的比较表明,使用MCDF方法计算类氖等电子序列的能级会得到与实验值符合得比较好的结果.因无实验数据可作比较,本文得到的振子强度值纯属理论预言值.     

BrⅩⅩⅥ离子2p~53l组态能级、波长、振子强度计算和微扰修正的贡献

本文分别用相对论多重组态Dirac-Fock最佳化能级(OL)和广义平均能级(EAL)模型计算了BrXXⅥ离子的2p~53l组态能级、辐射跃迁波长、振子强度和作为微扰的Breit、量子电动力学(Q.E.D)修正对能级的贡献。波长计算值与已知实验值符合很好,最大误差为0.17%。     

ThLⅩⅩⅩⅢ和ULⅩⅩⅩⅤ离子的能级和相干辐射波长计算

本文用相对论多组态Ｄｉｒａｃ－Ｆｏｃｋ广义平均能级（ＭＣＤＦ－ＥＡＬ）模型计算了自然界中天然存在的重稳定元素Ｔｈ和Ｕ的类氧离子能级和相干辐射波长值。     

类镁离子3s21S0-3s3p1P1(Z=15～103)光谱跃迁的能级和跃迁几率的相对论多组态计算

利用全相对论性多组态Dirac-Fock平均能级(MCDF-AL)方法系统地计算 了高离化类镁离子3s21S0-3s3p1P1(Z=15～103)跃迁的能级间隔和 跃迁几率，计算中考虑了重要的核有限体积效应，Breit修正和QED修正，所得结果和最近的 实验数据及其它理论计算值进行了比较。     

高离化离子Bi^54＋的能级结构和跃迁参数的理论计算

根据相对论多组态理论，采用新版“多功能相对论原子结构计算程序”ＧＲＡＳＰ２（１９９２），计算了高离化离子Ｂｉ~（５４＋）的精细结构能级和光谱跃迁参数。计算得到的波长与实验值和Ｓｅｅｌｙ等人的计算结果进行了比较。     

CuⅩⅧ离子谱线波长和跃迁概率的理论计算

用多组态HFR方法对CuⅩⅧ离子n=3complex组态能级结构进行了综合的分析与计算.在已 有实验工作的基础上，运用参数拟合方法获得了能级结构参数的最佳计算值，由这些参数值 预测计算了CuⅩⅧ离子n=3complex组态能级以及3s²—3s3p,3s3p—3p ²,3p²—3p3d,3s3d—3p3d,3p3d—3d²组态能级跃迁的谱线波 长，振子强度和跃迁概率. 关键词： CuⅩⅧ离子 原子能级 跃迁谱线波长 振子强度和跃迁概率     

RhXⅥ-InXX离子n=4 Complex跃迁谱线和振子强度的计算

 对类锌等电子序列ZnI–SnXXI离子n=4Complex组态的能级结构和组态相互作用进行了理论分析。通过分析HXR方法理论计算值与实验值之差DE随Zc的变化关系，找出了用于最小二乘拟合计算的半经验拟合公式，用此公式预测了CdXIX–InXX离子n=4Complex中至今还没有实验值的部分能级。给出了4s²-4s4p, 4s4p-4s4d跃迁波长和相应的HXR方法计算的振子强度，同时也对预测能级值的可靠性作了说明。     

类氟离子ClⅨ,ArⅩ,KⅪ和CaⅫ精细结构能级的相对论多组态Dirac-Fock计算

本文用相对论多组态Dirac-Fock方法计算了类氟离子ClⅨ,ArⅩ,KⅪ和CaⅫ的1s~22s~22p~5、1s~2s2p~6、1s~22s~22p~43s、1s~22s~2p~43p组态的精细结构能级和作为微扰的Breit修正、量子电动力学(Q,E,D)修正对能级的贡献,能级的计算值与实验值符合得很好。     

激光与计量基准

激光以它的良好的物理性质（单色性好、方向性强、能量大等）而被广泛应用到科学与技术许多领域。激光应用于计量科学和利用激光变更计量基本单位的定义和复现其定。都为计量科学的发展起到革命性的作用，文章介绍了激光与米定义及其复现，激光与秒定义，激光与国际温标，激光与质量自然基准和一系列激光在计量测试中的应用。     

Neck and Shoulder Muscle Activity and Thorax Movement in Singing and Speaking Tasks with Variation in Vocal Loudness and Pitch

The aim of this study was to examine respiratory phasing and loading levels of sternocleidomastoideus (STM), scalenus (SC), and upper trapezius (TR) muscles in vocalization tasks with variation in vocal loudness and pitch. Eight advanced singing students, aged 22 to 28 years, participated. Surface electromyographic (EMG) activity was recorded from STM, SC, and TR. Thorax movement was detected by two strain gauge sensors placed around the upper (upper TX) and lower (lower TX) thorax. A glissando and simplified singing and speaking tasks were performed. Sustained vowels /a:-i-ae-o:/ were sung in a glissando from lowest to highest pitch (mixed voice/falsetto) back to lowest pitch and in short singing sequences at comfortable, low, and high pitches. The same vowels were spoken softly and loudly for about the same length. The subjects inhaled between the vowels. It was concluded that the inspiratory phased STM and SC muscles produced a counterforce to compression of upper TX at high pitches in glissando. STM and SC were activated to higher levels during phonation than in inhalation. As breathing demands were reduced, STM and SC activity was lowered and the respiratory phasing of peak amplitude changed to inhalation. TR contributed to exhalation in demanding singing with long breathing cycles, but it was less active in singing tasks with short breathing cycles and was essentially inactive in simplified speaking tasks.     

Nanomaterials and Water Purification: Opportunities and Challenges

Advances in nanoscale science and engineering suggest that many of the current problems involving water quality could be resolved or greatly ameliorated using nanosorbents, nanocatalysts, bioactive nanoparticles, nanostructured catalytic membranes and nanoparticle enhanced filtration among other products and processes resulting from the development of nanotechnology. Innovations in the development of novel technologies to desalinate water are among the most exciting and promising. Additionally, nanotechnology-derived products that reduce the concentrations of toxic compounds to sub-ppb levels can assist in the attainment of water quality standards and health advisories. This article gives an overview of the use of nanomaterials in water purification. We highlight recent advances on the development of novel nanoscale materials and processes for treatment of surface water, groundwater and industrial wastewater contaminated by toxic metal ions, radionuclides, organic and inorganic solutes, bacteria and viruses. In addition, we discuss some challenges associated with the development of cost effective and environmentally acceptable functional nanomaterials for water purification.     

国外超导材料技术研究政策和方向

超导材料技术是21世纪具有战略意义的高新技术,极具发展潜力和市场前景。世界各发达国家纷纷制定研发计划,给予高度重视和大力支持,加快超导材料技术的基础研究和产业化发展。主要从美国、日本、欧洲国家、韩国等国家的相关研发计划、政策以及主要科研机构的研发概况出发,阐明目前国外超导材料技术的研究政策和方向。     

Spectroscopy and Photophysics of Iso- and Alloxazines: Experimental and Theoretical Study

We present a systematic study of the effect of methyl substitution on iso- and alloxazines in acetonitrile solutions. Substitution patterns have profound effects on both spectral and photophysical properties, with fluorescence quantum yields varying by more than an order of magnitude. TD-DFT calculation were used for the first time to correlate electronic structure changes with the substitution patterns, with good agreement between calculated and theoretical band positions and oscillator strengths. Both n-pi* and pi-pi* states in these compounds are predicted, with the oscillator strengths indicating that only the pi-pi* states should be observable in the absorption spectra. Substitution patterns are shown to be responsible for energy order inversion between these states.     

Plants and colour: Flowers and pollination

While there is a range of colours found in plants the predominant colour is green. Pigments in plants have several roles e.g. photosynthesis and signalling. If colour is to be used as a signal then it must stand out from green. However, one should be aware that there are also coloured compounds where we have not yet fully investigated the role of colour in their functions—they may have roles in, for example, defence or heat exchange.In this paper, we will describe the basic chemistry of the major pigments found in plants and especially floral pigments. We will then discuss their locations in parts of the flower (such as sepals, petals, pollen and nectar), the cells in which they are found and their sub-cellular locations.Floral pigments have a large role to play in pollination of flowers by animals. They can and are modified in many ways during the development of flowers in nature, for example, at emergence and post-pollination. There are a range of biochemical mechanisms of colour change both within flowers and in isolated pigments. Some of the factors influencing colour are temperature, co-pigments, pH, metals, sugars, anthocyanin stacking and cell shape.There is a renewed interest in analysing floral pigments and how they are modified partly because of advances in recombinant DNA technologies, but also because of pollinators and their significance to biodiversity and for evolutionary studies. There is continued strong interest from the horticultural industry for the introduction of new colours e.g. the blue rose and for the exploitation of natural dyes. Funding in this area may impact future research in a potentially beneficial way but it must not deflect us from science-based conservation.     

Spectral and photosensitizing properties of bacteriochlorin a and its monomethyl and dimethyl esters

We have carried out a comparative study of the photosensitizing activity of bacteriochlorin a (BCA) and its methylated derivatives: monomethyl and dimethyl esters of BCA (BCA MME and BCA DME). We have shown that BCA and its derivatives are bound to the erythrocyte membranes in monomolecular form, and upon photoexcitation in the region of their long-wavelength Q_y absorption band, they sensitize oxidation of the major membrane components: proteins and lipids. We have established that despite greater binding of the methylated BCA derivatives to the membranes, their specific activity in photosensitization of peroxide oxidation of membrane lipids and membrane protein tryptophanyls is lower than for BCA. At the same time, BCA MME and BCA DME sensitize oxidation of a larger number of SH groups in membrane proteins, which suggests methylated BCA is predominantly localized in the erythrocyte membrane close to the protein sulfhydryl groups. We also show that the rate of erythrocyte photohemolysis sensitized by BCA MME and BCA DME is significantly faster than for sensitization by BCA. This correlates with the lipophilicity of BCA, BCA MME, and BCA DME, which is responsible for the ability of bacteriochlorins to bind to cell membranes and cells. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 1, pp. 98–105, January–February, 2006.     

Large Deviation Principles and Complete Equivalence and Nonequivalence Results for Pure and Mixed Ensembles

We consider a general class of statistical mechanical models of coherent structures in turbulence, which includes models of two-dimensional fluid motion, quasi-geostrophic flows, and dispersive waves. First, large deviation principles are proved for the canonical ensemble and the microcanonical ensemble. For each ensemble the set of equilibrium macrostates is defined as the set on which the corresponding rate function attains its minimum of 0. We then present complete equivalence and nonequivalence results at the level of equilibrium macrostates for the two ensembles. Microcanonical equilibrium macrostates are characterized as the solutions of a certain constrained minimization problem, while canonical equilibrium macrostates are characterized as the solutions of an unconstrained minimization problem in which the constraint in the first problem is replaced by a Lagrange multiplier. The analysis of equivalence and nonequivalence of ensembles reduces to the following question in global optimization. What are the relationships between the set of solutions of the constrained minimization problem that characterizes microcanonical equilibrium macrostates and the set of solutions of the unconstrained minimization problem that characterizes canonical equilibrium macrostates? In general terms, our main result is that a necessary and sufficient condition for equivalence of ensembles to hold at the level of equilibrium macrostates is that it holds at the level of thermodynamic functions, which is the case if and only if the microcanonical entropy is concave. The necessity of this condition is new and has the following striking formulation. If the microcanonical entropy is not concave at some value of its argument, then the ensembles are nonequivalent in the sense that the corresponding set of microcanonical equilibrium macrostates is disjoint from any set of canonical equilibrium macrostates. We point out a number of models of physical interest in which nonconcave microcanonical entropies arise. We also introduce a new class of ensembles called mixed ensembles, obtained by treating a subset of the dynamical invariants canonically and the complementary set microcanonically. Such ensembles arise naturally in applications where there are several independent dynamical invariants, including models of dispersive waves for the nonlinear Schrödinger equation. Complete equivalence and nonequivalence results are presented at the level of equilibrium macrostates for the pure canonical, the pure microcanonical, and the mixed ensembles.     

Carriers and sideband pairs and their analogues in physics and Biology

This is a further development of the author's paper A Unified Theory of Biology and Physics. It is found that male and female in biology, as well as particle and antiparticle in physics, are analogues of symmetrical sideband pairs in communication theory. This gives a new point of view from which to investigate the significance and characteristics of these different paired entities.These findings are intimately related to the fact that there are two transform domains of representation of entities in all the cases involved. They are the somatic and the genetic domains in biology, the configuration domain and the domain of conserved observables in physics, and the time and frequency domains in communication.     

Geometry and scaling laws of excursion and iso-sets of enstrophy and dissipation in isotropic turbulence

Motivated by interest in the geometry of high intensity events of turbulent flows, we examine the spatial correlation functions of sets where turbulent events are particularly intense. These sets are defined using indicator functions on excursion and iso-value sets. Their geometric scaling properties are analysed by examining possible power-law decay of their radial correlation function. We apply the analysis to enstrophy, dissipation and velocity gradient invariants Q and R and their joint spatial distributions, using data from a direct numerical simulation of isotropic turbulence at Re_λ ≈ 430. While no fractal scaling is found in the inertial range using box-counting in the finite Reynolds number flow considered here, power-law scaling in the inertial range is found in the radial correlation functions. Thus, a geometric characterisation in terms of these sets’ correlation dimension is possible. Strong dependence on the enstrophy and dissipation threshold is found, consistent with multifractal behaviour. Nevertheless, the lack of scaling of the box-counting analysis precludes direct quantitative comparisons with earlier work based on multifractal formalism. Surprising trends, such as a lower correlation dimension for strong dissipation events compared to strong enstrophy events, are observed and interpreted in terms of spatial coherence of vortices in the flow.