抽运光与信号光的光强重叠因子和掺铒玻璃波导放大器的增益特性

在掺铒玻璃波导放大器（EDWA）的三能级速率-传输方程中,考虑两次离子交换工艺中波导掩模窗口宽度w不同所导致的抽运光、信号光模场与光强分布的不同,讨论不同w对EDWA增益特性的影响,得到光强分布的数值解.引入描述波导中抽运光和信号光的归一化光强重叠因子,对EDWA的传统近似解提出修正,得到了修正解,使其更加接近光强分布的数值解.模拟结果表明,在条波导长度为4 cm、抽运光波长为980 nm、功率为80 mW、信号光波长为1534 nm、功率为-10 dBm条件下,不同w所导致EDWA的增益差别可达297 dB.修正解的结果比传统近似解更加接近光强分布的数值解.修正解对于EDWA的理论研究、器件设计具有指导作用. 关键词： 集成光学 掺铒玻璃波导放大器 重叠积分因子 增益     

含孔隙混凝土二维细观建模方法研究

根据混凝土的细观组成和结构特点,对传统二维建模方法加以继承与改进,提出了一种高效的分步入侵判定算法.将孔隙直观地反映在模型中,建立了不同的含孔隙混凝土细观模型.对含圆形、椭圆形、多边形骨料与圆形、椭圆形孔隙的混凝土标准试件分别进行了建模研究,结果表明本文的算法具有较强适用性.同时,通过对不同面积率与多种形状骨料/孔隙混凝土的大量建模进一步验证了该算法的效率.模拟了混凝土试件在单轴压缩下的准静态力学性能,分析了混凝土内部孔隙对其裂纹扩展的主要路径、破坏模式以及宏观力学性能的显著影响.     

偏振态对飞秒激光加工石英玻璃表面质量的影响

为研究线偏振和圆偏振对飞秒激光烧蚀加工石英玻璃表面质量的影响,开展不同扫描速度的线烧蚀试验和不同线重叠率的面烧蚀试验。研究了线、圆偏振光对烧蚀线宽度的影响,利用光学显微镜和环境扫描电子显微镜观察烧蚀形貌,并使用三维表面轮廓仪进行烧蚀面粗糙度分析。结果表明：线偏振光烧蚀线宽度大于圆偏振光,且激光功率越大,线宽差异越明显;当线重叠率在65%～90%时,线偏振光烧蚀表面粗糙度随重叠率增大而增大,在重叠率为65%时达到1.33 m;线轮廓算术平均偏差随重叠率增大先减小后增大,并在重叠率为80%时达到较小值1.05 m;当重叠率不到80%时,线偏振光烧蚀面线轮廓算术平均偏差比圆偏振光小;重叠率为90%时,其线轮廓算术平均偏差反而比圆偏振光大。     

Excited state tracking during the relaxation of coordination compounds

The ability to locate minima on electronic excited states (ESs) potential energy surfaces both in the case of bright and dark states is crucial for a full understanding of photochemical reactions. This task has become a standard practice for small- to medium-sized organic chromophores thanks to the constant developments in the field of computational photochemistry. However, this remains a very challenging effort when it comes to the optimization of ESs of transition metal complexes (TMCs), not only due to the presence of several electronic ESs close in energy, but also due to the complex nature of the ESs involved. In this article, we present a simple yet powerful method to follow an ES of interest during a structural optimization in the case of TMCs, based on the use of a compact hole-particle representation of the electronic transition, namely the natural transition orbitals (NTOs). State tracking using NTOs is unambiguously accomplished by computing the mono-electronic wave function overlap between consecutive steps of the optimization. Here, we demonstrate that this simple but robust procedure works not only in the case of the cytosine but also in the case of the ES optimization of a ruthenium nitrosyl complex which is very problematic with standard approaches. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.     

Meta Junction Promoting Efficient Thermally Activated Delayed Fluorescence in Donor-Acceptor Conjugated Polymers

The meta junction is proposed to realize efficient thermally activated delayed fluorescence (TADF) in donor–acceptor (D-A) conjugated polymers. Based on triphenylamine as D and dicyanobenzene as A, as a proof of concept, a series of D-A conjugated polymers has been developed by changing their connection sites. When the junction between D and A is tuned from para to meta, the singlet–triplet energy splitting (ΔE_ST) is found to be significantly decreased from 0.44 to 0.10 eV because of the increasing hole–electron separation. Unlike the para-linked analogue with no TADF, consequently, the meta-linked polymer shows a strong delayed fluorescence. Its corresponding solution-processed organic light-emitting diodes (OLEDs) achieve a promising external quantum efficiency (EQE) of 15.4 % (51.9 cd A⁻¹, 50.9 lm W⁻¹) and CIE coordinates of (0.34, 0.57). The results highlight the bright future of D-A conjugated polymers used for TADF OLEDs.     

An environmental pseudopotential approach to molecular interactions: Implementation in MOLPRO

We present the implementation into the MOLPRO package of a model for the interaction of a central system with its surrounding environment. The properties of a target system enclosed by a noncovalently bound environment or solvent are modeled as those of a system embedded into the effective pseudopotential arising from the exact electrostatic Coulomb potential and the approximated exchange-repulsion potential. For the latter we use the charge-density overlap model, which relates the exchange-repulsion interaction energy between two species with the overlap of their ground-state electron charge densities. The solutions of the modified Hartree-Fock equations for the target system are obtained self-consistently. This way the exchange-induction effects arising from the converged electron-charge density of the embedded system are implicitly included. Inclusion of the correlation effects is provided by the use of post-Hartree-Fock and density-functional techniques available in the MOLPRO package. The computational and conceptual advantages provided by this approach are shown in the calculation of the dipole polarizabilities of halide and chalcogenide anions in different environments.     

Formulas and numerical table for the radial part of overlap integrals with the same screening parameters of Slater-type orbitals

 The numerical properties of the radial part of overlap integrals with the same screening parameters in the form of polynomials in p = ξR over Slater-type orbitals have been studied and obtained by using three different methods. For that purpose, the characteristics of auxiliary functions were used first, then Fourier transform convolution theorem, and recurrence relations for the basic coefficients of A ^s _{n l λ, n ′ l ′λ} were used. The calculations of the radial part of overlap integrals with the same screening parameters were made in the range 1 ≤ n ≤ 75, 1 ≤ n′ ≤ 75, and 10⁻⁶ ≤ p. Received: 18 January 2001 / Accepted: 5 April 2001 / Published online: 27 June 2001     

Spectrochemical Properties of Noncubical Transition Metal Complexes in Solution. XII. Angular Overlap Studies of Salicylideneethylenediamine Cu(II) Complex in Various Solvents

As a part of our general interest in the UV-Vis spectroscopy of multidentate mixed-donor ligands, the (salicylideneethylenediamine)Cu(II) complex has been prepared and characterized by elemental analyses, solubility in common solvents, molar conductivities, and ultraviolet (UV), and visible (Vis) spectroscopy. The combined results of spectrophotometric measurements and EPR spectra, as well as known the X-ray structure for solids, were used to determine the structure of the investigated complex in solutions. The spectra of [Cu(salen)] (H₂salen = salicylideneethylenediamine), were measured in various solvents at room temperature, resolved by Gaussian analysis, and angular overlap model (AOM) treated in C _2v symmetry. Because of overparametrization problems, the bis(salicylaldehyde)Cu(II) complex has been characterized and AOM treated. The results of this have been used for AOM studies of [Cu(salen)]. The effect of the solvents upon the - and -bonding ligand abilities is discussed.     

The role of the π-bonding network for trigonal level splittings of tris-bidentate Cr(acac)3 and Cr(ox) 3 3−

The varying -bonding contributions in the title compounds caused by the different electronic and molecular structure of the chelate rings are used for explaining the large band splittings in the absorption spectra by trigonal symmetry. It is shown that usual ligand field theory and the angular overlap model are not able to account for the trigonal level splitting of Cr(acac)₃ for which the coordination sphere of oxygen atoms is nearly octahedrally arranged. The experimental finding can, however, be rationalized by an extended angular overlap model which considers the phase coupling of -orbitals in the ligands leading to non-additive contributions to the metal-ligand bond energy.On leave of absence from the Bulgarian Academy of Sciences, Sofia, Bulgaria     

The statistical overlap theory of chromatography using power law (fractal) statistics

The chromatographic dimensionality was recently proposed as a measure of retention time spacing based on a power law (fractal) distribution. Using this model, a statistical overlap theory (SOT) for chromatographic peaks is developed that estimates the number of peak maxima as a function of the chromatographic dimension, saturation and scale. Power law models exhibit a threshold region whereby below a critical saturation value no loss of peak maxima due to peak fusion occurs as saturation increases. At moderate saturation, behavior is similar to the random (Poisson) peak model. At still higher saturation, the power law model shows loss of peaks nearly independent of the scale and dimension of the model. The physicochemical meaning of the power law scale parameter is discussed and shown to be equal to the Boltzmann-weighted free energy of transfer over the scale limits. The scale is discussed. Small scale range (small β) is shown to generate more uniform chromatograms. Large scale range chromatograms (large β) are shown to give occasional large excursions of retention times; this is a property of power laws where "wild" behavior is noted to occasionally occur. Both cases are shown to be useful depending on the chromatographic saturation. A scale-invariant model of the SOT shows very simple relationships between the fraction of peak maxima and the saturation, peak width and number of theoretical plates. These equations provide much insight into separations which follow power law statistics.