Potential strategy used for controlling the phosphorescent properties in tetradentate Pt(II) complexes: Effect of azole ligand

Designing deep‐blue phosphorescent materials is vital and essential in the construction of white organic light‐emitting diodes. Using density functional theory (DFT) and time‐dependent DFT, three tetradentate Pt(II) complexes were investigated in detail to reveal the influence of azole ligand with varying number of N atoms on the emission wavelengths and radiative and non‐radiative decay processes. The calculated results indicate that with an increase of N atoms in azole rings, the radiative decay process can be effectively facilitated. Moreover, an increase of N atoms in azole rings could lead to a distinct blue‐shift of emission wavelengths from 553 to 470 nm. Also, the non‐radiative decay processes, including temperature‐independent and temperature‐dependent ones, were taken into account. The results may provide some valuable and meaningful information for designing high‐performance phosphorescent Pt(II) complexes.     

在同位旋空间中正反质子弹性散射的重整化混合圈链图效应

本文采用描述荷电和中性 pion 介子与核子-反核子强相互作用的同位旋SU(2)不变耦合模型，计算出在 pion0 重整化混合圈链图传播下 p pbar -> p pbar 弹性散射微分截面的“精确”解析结果；并且将此结果与在 pion0 树图传播下的微分截面作了对比分析，得到相应的辐射修正重要信息。本文完成的工作对进一步深入研究 pion 介子与核子-反核子强相互作用的同位旋SU(2)不变耦合模型以及深入理论探讨正反质子对撞实验，都将提供理论研究的参考价值。     

Derivation of component aerosol direct radiative forcing at the top of atmosphere for clear-sky oceans

A two-step approach is proposed to derive component aerosol direct radiative forcing (ADRF) at the top of atmosphere (TOA) over global oceans from 60°S to 60°N for clear-sky condition by combining Terra CERES/MODIS-SSF shortwave (SW) flux and aerosol optical thickness (AOT) observations with the fractions of component AOTs from the GSFC/GOCART model. The derived global annual mean component ADRF is +0.08±0.17 W/m² for black carbon, −0.52±0.24 W/m² for organic carbon, −1.10±0.42 W/m² for sulfate, −0.99±0.37 W/m² for dust, −2.44±0.84 W/m² for sea salt, and −4.98±1.67 W/m² for total aerosols. The total ADRF has also been partitioned into anthropogenic and natural components with a value of −1.25±0.43 and −3.73±1.27 W/m², respectively. The major sources of error in the estimates have also been discussed. The analysis adds an alternative technique to narrow the large difference between current model-based and observation-based global estimates of component ADRF by combining the satellite measurement with the model simulation.     

高温稠密金等离子体辐射不透明度的多极效应

使用平均原子模型研究了电四极及更高阶跃迁对高温稠密金等离子体辐射不透明度的贡献.计算并讨论了在不同温度密度条件下,电四极,电八极,电十六极跃迁对束缚-束缚跃迁的影响.计算了密度为96.405 g/cm3时,不同温度条件下,电四极,电八极跃迁对Rosseland平均不透明度的贡献.考虑了电四极、电八极跃迁后金等离子体不透明度的相对改变最大分别为4.67%和1.5%,并和其它文献的理论结果进行了比较.     

一氟化碳电子态的光谱性质和预解离机理的理论研究

采用考虑Davidson修正的内收缩多参考组态相互作用(icMRCI+Q)方法结合相关一致基组aug-cc-pV5Z和aug-cc-pV6Z首次计算了一氟化碳(CF)11个Λ-S 态(X²Π , a⁴Σ^-, A²Σ⁺, B²Δ, 1⁴Π, 1²Σ^-, 2⁴Π, 1^{4}Δ , 1⁴Σ⁺, 2²Σ^-和2⁴Σ^-) 所产生的25个Ω 态的势能曲线. 计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限. 基于得到的势能曲线, 获得了束缚和准束缚的Λ-S态和Ω 态的光谱常数, 与已有的实验结果非常符合. 分析了束缚和准束缚的Λ-S态在各自平衡核间距R_e处的主要电子组态. 由于1⁴Π 和2⁴Π态的避免交叉, 发现准束缚态2⁴Π. 由Λ-S态势能曲线的交叉现象, 借助于计算的旋轨耦合矩阵元, 分析了a⁴Σ^-和B²Δ 态的预解离机理. 计算了25个Ω 态的离解关系, 给出了它们的离解极限. 最后研究了A²Σ⁺-X²Π 跃迁特性, 本文计算得到的A²Σ⁺-X²Π跃迁的Frank-Condon 因子和辐射寿命与已有实验值也符合得非常好.     

纳米银六角阵列在掺氧氮化硅中的局域表面等离激元共振特性仿真

通过COMSOL Multiphysics 和 Lumerical FDTD solution对不同尺寸纳米银六角阵列在非晶态掺氧氮化硅(a-SiN_x:O)介质中的局域表面等离激元共振(LSPR)特性进行仿真, 计算结果表明半径为25 nm的纳米银六角阵列形成的局域表面等离激元(LSP)与厚度为70 nm的a-SiN_x:O的蓝光发射(460 nm)的共振效果最为显著, 随着纳米银颗粒尺寸的增大其消光共振峰红移. 在460 nm波长激发下半径为25 nm的纳米银阵列在a-SiN_x:O中的极化强度和表面极化电荷的分布模拟证明了该阵列在460 nm激发下形成的LSP为偶极子极化模式, 通过对该尺寸的纳米银阵列的LSP 在a-SiN_x:O中的最强垂直辐射空间计算, 获得了银颗粒上方a-SiN_x:O的最佳厚度为30 nm, 仿真结果对硅基蓝光发射器件(450–460 nm)的设计提供了重要的理论参考.     

The reflection and polarization properties of non-spherical aerosol particles

In this paper, we investigate the capability of multi-angle TOA reflectance and polarized reflectance for the retrieval of aerosol properties including aerosol mode (fine mode and coarse mode), aerosol shape (sphere and non-spherical), and aerosol optical thickness. Single-scattering parameters and phase-matrix elements were computed for randomly oriented non-spherical aerosol particles. Sensitivity indices were introduced to quantify the sensitivity of the TOA total reflectance and polarized reflectance to aerosol parameters. Finally, on the basis of the sensitivity study, this paper presents a conceptual approach toward the remote sensing of non-spherical aerosol three parameters (aerosol mode, aerosol shape, and aerosol optical thickness) using the TOA total reflectance and TOA polarized reflectance for the 0.865 μm spectral bands measured at multiple viewing angles.     

Efficient radiative transfer simulations for a broadband infrared radiometer—Combining a weighted mean of representative frequencies approach with frequency selection by simulated annealing

We present a method to efficiently simulate the measurements of a broadband infrared instrument. The High Resolution Infrared Radiation Sounder (HIRS) instrument is used as example to illustrate the method. The method uses two basic ideas. Firstly, the channel radiance can be approximated by a weighted mean of the radiance at some representative frequencies, where the weights can be determined by linear regression. Secondly, a near-optimal set of representative frequencies can be found by simulated annealing.The paper does not only describe and analyze the method, it also describes how the method was used to derive optimized frequency grids for the HIRS instruments on the satellites TIROS N, NOAA 6-19, and Metop A. The grids and weights as well as the optimization algorithm itself are openly available under a GNU public license.     

Properties of Some Bound States of the 56Fe Nucleus Excited by the 55Mn(p,γ)56Fe Reaction

Radiative decay of 21 resonances in the ⁵⁵Mn(p,)⁵⁶Fe reaction was studied in the proton beam energy region E _p = (1.3-1.8) MeV. Properties of bound states in the final ⁵⁶Fe nucleus have been deduced from accurately measured very complex -ray spectra. About 150 levels have been firmly established for excitation energy up to 8 MeV and 93 of them have been observed for the first time or their established energy is substantially more accurate than in former publications or some other information is new. For each of the 57 levels, there has been established its decay and firmly observed at least one decay branch. Spin and parity have been newly determined or appreciated for 35 levels and for 35 levels the mean lifetime has been newly established by the DSAM method. Crude comparison of the observed level density with the statistical Fermi model prediction has been also performed.     

Stepwise solution to an inverse problem for the radiative transfer equation as applied to tomography

An X-ray tomography problem is formulated and analyzed within the framework of a mathematical model based on the polychromatic stationary radiative transfer equation with no collision integral. It is assumed that the outgoing radiation density is only given, and the task is to find the surface of an internal inclusion on whose boundary the coefficients of the equation may have jump discontinuities. The uniqueness of the solution is proved, and the corresponding solution algorithm is outlined. A feature of this work is that the research technique is local in character. This makes it possible to use only some of the available data, and the procedure can be stopped at an intermediate stage of the reconstruction, which can be useful in applications.