Numerical calculation of soft-X ray transition probability for the muffin-tin potential

The matrix elements of the coordinate, the momentum and the gradient of the potential were used to calculate the optical transition probability between the valence and core states, obtained for the muffin-tin model of the crystal potential. It has been found that gradV is the most suitable form for the numerical calculation while the other forms can yield substantial errors for both transition and simple metals when the core energy amounts few Rydbergs and the amplitude of the core function reaches at the muffin-tin radius 10^–3-10^–2 of its maximum value.     

Methods for calculation of ir intensities in polyatomic molecules: A comparative study

Various methods for calculating intensities in ir spectra of polyatomic molecules are reviewed against the current theory of small vibrations of polyatomic molecules. The valence optical theory based on the representation of the molecular dipole moment as the sum of dipole moments of bonds has been shown to be erroneous. Of the two calculation procedures which use no assumptions on the molecular dipole moment, the Mayants-Averbukh method is shown to have certain advantages over the polar tensor method.     

The energy dependence of photoelectron peak intensities,Part I: Experimental methods

With the increasing popularity of synchrotron radiation as a tunable photon source for photoemission spectroscopy, the significance of photoelectron peak variation with photon energy is becoming apparent. This variation is due to a number of intrinsic factors (excitation cross section, photon and electron reflection and refraction, inelastic processes, etc.) as well as instrumental factors (monochromator transmission and spectral purity, electron analyzer transmission and resolution, etc.). In this paper we develop methods for factoring out these contributions with the goal of determining the excitation cross section from a peak area measurement. Parts II and III will deal with a range of cross section measurements, and the use of relative peak area information to determine stoichiometry vs. probe depth.     

Perturbation-theory calculation of line intensities for transitions in multiply ionized atoms

A semiempirical method is proposed for taking into account the spin-orbit interaction in calculating line intensities for transitions in atoms and molecules. Use of the method is demonstrated for SX and CaXIV ions.Translated from Izvestiya VUZ. Fizika, No. 12, pp. 84–89, December, 1969.     

A quantitative study of diffracted X-ray intensities from type I natural diamond crystals by high resolution X-ray diffractometry and comparison with nearly perfect silicon single crystals

Results of accurate measurements of peak and integrated intensities of , 111 and 333 reflections of natural diamonds of type I and nearly perfect silicon single crystals are reported. Highly monochromated and collimated MoK _{α 1} exploring beam was used. A quadrupole crystal X-ray diffractometer was employed in (+, −, +) and (+, −, +, −) settings. (111) platelets of diamond and silicon crystals with thicknesses of about 1 mm were selected. High resolution diffraction curves, stationary and traverse topographs were recorded. Diffraction curve half widths of diamond and silicon crystals were in the range: 45–200 arc sec and a few arc sec respectively. The experimental values of integrated intensitiesρ for diamond crystals were found to lie between the theoretical values for ideally perfect and ideally imperfect crystals. Experimental values ofρ for silicon were closer to the “perfect crystal” values. This is consistent with the results of diffractometric and topographic evaluation. The peak intensities of all reflections were higher for diamond crystals in comparison to the silicon crystals. The ratioI _C/I _Si lies in the range 1.3 (111 reflection) to 10.5 and (333) reflections. This is anomalous and cannot be accounted for by considering the degree of perfection, structure factor and difference in absorption coefficient.     

Diffraction by a corrugated interface of media: The influence of the corrugation shape and losses in the medium on total transformation regimes

We study regimes of total reflection of a plane wave to the diffraction lobe in the case where the wave is incident on a corrugated metal surface or a corrugated interface of two dielectric media. The purpose is to analyze the influence of both the corrugation shape and losses in the medium on the characteristics of the regimes of total reflection to the diffraction lobe. We consider a number of corrugation profiles differing from the sinusoid by the resonance-region width and the presence of additional elements, namely, (i) the profiles having pair resonance regions with scale of the order of the wavelength, for which qualitatively new diffraction regimes compared with those observed for the sinusoidal interface can be realized due to interaction of waves, and (ii) the profiles comprising small-scale deviations, which can be a model of actual gratings. To study the influence of losses in the problem of scattering from a corrugated interface of dielectrics, the dielectric permittivity is assumed complex. We compare the obtained results with data for a sinusoidal profile and loss-free media. __________ Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 49, No. 5, pp. 391–405, May 2006.     

纳米碳纤维红外消光数值计算

为探讨纳米碳纤维作为烟幕粒子的红外消光特性,基于电磁场理论建立了细直的纳米碳纤维感应电流积分方程,并利用矩量法进行了求解,导出了纳米碳纤维散射场及吸收、散射和消光截面的计算式.通过与变分法的计算结果相比较,表明了该方法的有效性.利用该方法数值分析了纳米碳纤维红外消光截面与入射场波长、入射角、纤维长度和半径的关系,计算结果为纳米碳纤维用于红外烟幕干扰提供了理论依据.     

气溶胶凝聚粒子散射特性的数值计算

利用Cluster-cluster aggregation (CCA)模型,模拟了由相同数目球形原始微粒凝聚而成的四种随机取向气溶胶凝聚粒子.根据物质的电结构,将气溶胶凝聚粒子离散为一系列偶极子,结合离散偶极子近似方法,在获得每一个偶极子的电偶极矩之后,数值计算了气溶胶凝聚粒子散射强度的角分布,并分析了散射强度随入射光入射角度和气溶胶凝聚粒子尺寸参数变化的规律.结果显示:当散射角较小时,气溶胶凝聚粒子取向和入射光的入射角度对散射强度影响不大,当散射角增大时,散射强度则明显依赖于气溶胶凝聚粒子取向和入射光的入射角度;对于不同尺寸参数的气溶胶凝聚粒子,在同一角度入射情况下,随尺寸参数的增加,气溶胶凝聚粒子的散射主要集中于前向散射.     

气溶胶凝聚粒子散射特性的数值计算

利用Cluster-cluster aggregation (CCA)模型,模拟了由相同数目球形原始微粒凝聚而成的四种随机取向气溶胶凝聚粒子．根据物质的电结构,将气溶胶凝聚粒子离散为一系列偶极子,结合离散偶极子近似方法,在获得每一个偶极子的电偶极矩之后,数值计算了气溶胶凝聚粒子散射强度的角分布,并分析了散射强度随入射光入射角度和气溶胶凝聚粒子尺寸参数变化的规律．结果显示：当散射角较小时,气溶胶凝聚粒子取向和入射光的入射角度对散射强度影响不大,当散射角增大时,散射强度则明显依赖于气溶胶凝聚粒子取向和入射光的入射角度;对于不同尺寸参数的气溶胶凝聚粒子,在同一角度入射情况下,随尺寸参数的增加,气溶胶凝聚粒子的散射主要集中于前向散射．     

导线X射线瞬态响应的数值计算

 针对裸线和带保护层导线两种不同的物理结构,分别应用Holland细线模型和时域传输线模型,结合实验结论,计算了负载大小、导线半径、X射线能量以及保护层厚度等对导线X射线瞬态响应的影响。计算结果表明,负载较小时,负载变化对负载电压电流、负载功率和负载能量的影响不大,负载较大时,对响应的影响比较大;负载增大时,负载电流响应脉宽增加、幅度减小,负载功率存在最大值,但是,负载吸收能量却一直增大;负载响应与导线半径成正比、与X射线能量成反比;变化保护层厚度时,负载响应存在峰值;由于保护层内负电荷的影响,相同X射线和导线半径条件下,带保护层导线比裸线的响应至少小一个量级。     

导线X射线瞬态响应的数值计算

针对裸线和带保护层导线两种不同的物理结构,分别应用Holland细线模型和时域传输线模型,结合实验结论,计算了负载大小、导线半径、X射线能量以及保护层厚度等对导线X射线瞬态响应的影响。计算结果表明,负载较小时,负载变化对负载电压电流、负载功率和负载能量的影响不大,负载较大时,对响应的影响比较大;负载增大时,负载电流响应脉宽增加、幅度减小,负载功率存在最大值,但是,负载吸收能量却一直增大;负载响应与导线半径成正比、与X射线能量成反比;变化保护层厚度时,负载响应存在峰值;由于保护层内负电荷的影响,相同X射线和导线半径条件下,带保护层导线比裸线的响应至少小一个量级。     

复合气溶胶粒子光学特性的数值计算

大气气溶胶是地—气系统中的重要组成部分.气溶胶的光学参量是评估大气环境、研究气溶胶辐射气候效应的重要影响因子,也是研究大气激光传输特性的重要参量.根据物质的电结构,将复合气溶胶粒子离散为一系列偶极子,结合离散偶极子近似方法,在获得每一个偶极子的电偶极矩之后,数值计算了球形、椭球形以及层状复合气溶胶粒子的消光截面、吸收截面和不对称因子等光学参量随波长变化的数值结果,并对比分析了椭球形状单一和复合气溶胶粒子光学参量的值.结果显示,入射光波长、气溶胶粒子的形状以及气溶胶粒子的成分都将影响气溶胶粒子的光学特性.研究结果可为大气光学、气溶胶气候辐射强迫效应、大气激光传输等与气溶胶粒子相关领域提供一种有效的研究方法和基础.     

MnBi磁性多层膜磁光科尔效应的数值模拟

基于各向异性的平面电磁波传输理论和4×4矩阵法，计算了MnBi，Mn_0.53Bi_0.47，Mn_0.52Bi_0.44Sb_0.04磁性多层膜系列的磁光科尔旋转角、椭圆率随波长、入射角、磁性层厚度变化曲线.计算结果表明，模拟的科尔旋转角、椭圆率随波长变化规律与实验结果吻合很好；在一定波长的垂直入射下，模拟的科尔旋转角、椭圆率随磁性层厚度变化曲线出现科尔谱极大；在磁性层厚度一定的情况下，当入射光以某一角度 关键词： 4×4矩阵法 磁性多层膜 磁光科尔谱 介电张量     

复合气溶胶粒子光学特性的数值计算

大气气溶胶是地—气系统中的重要组成部分．气溶胶的光学参量是评估大气环境、研究气溶胶辐射气候效应的重要影响因子,也是研究大气激光传输特性的重要参量．根据物质的电结构,将复合气溶胶粒子离散为一系列偶极子,结合离散偶极子近似方法,在获得每一个偶极子的电偶极矩之后,数值计算了球形、椭球形以及层状复合气溶胶粒子的消光截面、吸收截面和不对称因子等光学参量随波长变化的数值结果,并对比分析了椭球形状单一和复合气溶胶粒子光学参量的值．结果显示,入射光波长、气溶胶粒子的形状以及气溶胶粒子的成分都将影响气溶胶粒子的光学特性．研究结果可为大气光学、气溶胶气候辐射强迫效应、大气激光传输等与气溶胶粒子相关领域提供一种有效的研究方法和基础．     

光声光谱检测装置中光声池的数值计算及优化

利用光声光谱技术进行痕量气体的检测具有独特的优势,光声池是系统装置中最为重要的核心部件,它决定着整机性能的优劣.以一圆柱形共振型光声池为研究对象,基于声学与吸收光谱学的基本理论,建立了光声池声场激发的数学模型;利用数值模拟方法对光声池空腔结构进行了声学模态仿真,获得了前8阶声学模态值以及声压可视化振型;在考虑热黏性声学损耗的作用下,对光声池进行了热-声耦合多物理场仿真计算;将仿真结果与解析计算和实验结果进行对比,明确了利用数值模拟方法来计算光声池有关指标的可靠性与可行性;针对光声池的优化问题,提出了一种将响应面代理模型与遗传算法相结合的优化算法,在将原光声池中的谐振腔两端形貌更改为喇叭口形的情况下,通过优化算法获得了以光声池品质因数Q及池常数C_(cell)为最大值寻优的Pareto最优解集;选取一组解进行考察,结果表明,代理模型预测值与数值模拟值指标最大误差仅为1.3%,优化后的新型光声池Q较之前增长了48.9%, C_(cell)增长了34.4%.研究方法可为光声光谱中光声池的优化设计提供参考借鉴.     

New method for calculation of intensities of X-rays and thermal neutrons scattered dynamically in defected single crystals

We propose a new method for calculating intensities of X-rays and thermal neutrons, dynamically scattered in defected single crystals by comparing the dynamical theory of Bragg diffraction of X-rays and thermal neutrons in perfect single crystals with the theory of their small-angle scattering.     

膨胀石墨 3 mm波消光数值计算

为探讨膨胀石墨作为3 mm波干扰材料的消光、散射特性及其影响因素, 基于有限长度、有限电导率圆柱状导体的电磁散射, 利用矩量法建立了膨胀石墨的消光、散射、吸收及后向散射截面(雷达散射截面RCS)的计算式. 运用Mathematica编程计算并分析了膨胀石墨长度、半径、电导率、磁导率等因素与膨胀石墨消光、散射、吸收截面及RCS的关系. 结果表明: 当膨胀石墨的长度为1.5 mm、半径为0.05 mm时, 具有较好的消光、散射效果; 适当增大膨胀石墨的电导率、磁导率, 有利于提高其消光、散射能力. 本研究为探索增强膨胀石墨干扰3 mm波效果的技术途径提供了有价值的参考. 关键词： 膨胀石墨 石墨层间化合物 消光截面 矩量法     

Two-loop calculation of the effective potential for the Wess-Zumino model

The effective potential for the supersymmetric Wess-Zumino model is computed off-shell to two loops. A renormalization procedure which preserves positivity of the kinetic terms in the effective action is implemented. Supersymmetry is not broken to this order.     

Model potential for calculation of multiphoton processes in diatomic molecules

The model potential, analogous to the Fues atomic potential is suggested for analytical calculation of the perturbation theory matrix elements, defining interaction of molecule with electromagnetic field. The explicit expressions for the Green and wave functions of the molecular optical electron are received.