Journal of Quantitative Spectroscopy & Radiative Transfer最新文献_第8页

Electronic structure, spectroscopic constants, and transition properties of NaC 0/+1/−1 diatomic species: An ab initio investigation NaC [式省略] 二原子物种的电子结构、光谱常数和过渡特性：ab initio 研究

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-17 DOI: 10.1016/j.jqsrt.2024.109263

Yves Hassan Gouromsa , Berthelot Saïd Duvalier Ramlina Vamhindi , Mama Nsangou

Diatomic species play a pivotal role in complex media, such as the interstellar and circumstellar media. Furthermore, there is a notable lack of information regarding NaC and its ions, NaC

^{+}

and NaC

^{-}

, despite the pervasiveness of the carbon element (C) and the validated role of Na-bearing molecules as organic reagents or in catalytic processes. In this study, ab initio multi-reference calculations, including core valence and complete basis set schemes, were employed to accurately determine the potential energy curves (PECs), dipole moment functions (DMFs) and transition dipole moments (TDMs) of ten, three and ten low-lying electronic states energies, respectively, for NaC, NaC

^{+}

and NaC

^{-}

diatomics species. The obtained results permitted the accurate determination of spectroscopic constants and vibrational transition properties, including vibrational level energies, Franck–Condon factors (FCFs), Einstein coefficients, absorption band oscillator strengths, vibrational transition energies and radiative lifetimes of allowed transitions. The predicted adiabatic ionisation energy value for NaC is 6.659 eV, while the vertical ionisation energy value is 6.676 eV. Similarly, the predicted adiabatic electron affinity value for NaC is 0.614 eV, while the vertical electron affinity value is 0.613 eV.

二原子物种在星际和星周介质等复杂介质中发挥着关键作用。此外，尽管碳元素（C）无处不在，而且含纳分子作为有机试剂或在催化过程中的作用已得到证实，但有关 NaC 及其离子 NaC+ 和 NaC- 的信息却明显缺乏。本研究采用了包括核心价和完整基集方案在内的 ab initio 多参考计算方法，分别精确测定了 NaC、NaC+ 和 NaC- 硅藻物种的十个、三个和十个低洼电子态能量的势能曲线 (PEC)、偶极矩函数 (DMF) 和过渡偶极矩 (TDM)。所获得的结果允许精确测定光谱常数和振动转变特性，包括振动级能量、弗朗克-康顿因子（FCF）、爱因斯坦系数、吸收带振荡强度、振动转变能量和允许转变的辐射寿命。预测 NaC 的绝热电离能值为 6.659 eV，而垂直电离能值为 6.676 eV。同样，NaC 的预测绝热电子亲和值为 0.614 eV，而垂直电子亲和值为 0.613 eV。

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引用次数: 0

Dielectronic satellite spectra from hollow He- and Li-like ion states in fluorine 氟中空氦离子和类锂离子态的电子卫星光谱

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-16 DOI: 10.1016/j.jqsrt.2024.109272

A.S. Safronova, A. Stafford, U.I. Safronova

About two decades ago, very unusual highly-resolved x-ray spectra were observed using a femtosecond laser-produced plasma that included a new type of satellite lines identified as being emitted from the autoionizing states of hollow ions (such as, for example, exotic KK hollow ions with the empty K shell). Though atomic structure calculations were able to predict the locations of such newly observed spectral features with reasonable precision, the relatively high intensity of these so-called hypersatellite lines, produced mainly in high-power laser plasmas, is far from being understood. The analysis of previous experiments with Teflon on the Leopard laser performed under different conditions related to laser pulse and contrast revealed the existence of KK hollow fluorine ions and motivated systematic theoretical studies of dielectronic satellite spectra from hollow ion states starting with He- and Li-like fluorine ions presented in this paper.

大约二十年前，人们利用飞秒激光产生的等离子体观测到了非常不寻常的高分辨 X 射线光谱，其中包括一种新型卫星线，经确认这些卫星线是由空心离子（例如，具有空 K 壳的奇异 KK 空心离子）的自电离状态发射的。虽然原子结构计算能够以合理的精度预测这些新观测到的光谱特征的位置，但人们对这些主要在高功率激光等离子体中产生的所谓超卫星线相对较高的强度还知之甚少。通过分析之前在不同激光脉冲和对比度条件下用 Leopard 激光器对聚四氟乙烯进行的实验，发现了 KK 空心氟离子的存在，并促使我们从空心离子态开始，从氦和锂类氟离子入手，对模电子卫星光谱进行了系统的理论研究。

引用次数: 0

Hyperfine structure of Lu I transition at 642 nm and its application to explore new odd parity autoionization resonances 642 纳米波长处 Lu I 转变的超精细结构及其在探索新奇奇奇偶性自电离共振中的应用

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-16 DOI: 10.1016/j.jqsrt.2024.109273

Laxmi priya Meher , Vipul Kumar , Diptimayee Biswal , Asawari D. Rath

Resonance ionization mass spectroscopy using three-step photoionization (PI) schemes was employed to study the 642 nm transition of Lu I. Multimode tunable dye lasers were used in these studies to confirm the transition and further characterization of its hitherto unreported hyperfine structure. The hyperfine features of less abundant isotope ¹⁷⁶Lu and hyperfine A constant of upper level of 642 nm line and its transition isotope shift were determined for the first time. New autoionization resonances of odd parity connecting from the upper level of this transition were explored in the range 48315 – 50940 cm⁻¹.

在这些研究中使用了多模可调谐染料激光器来确认该转变并进一步确定其迄今未报道的超正弦结构的特征。首次测定了含量较低的同位素 176Lu 的超正弦特征和 642 nm 线高电平的超正弦 A 常数及其转变同位素位移。在 48315 - 50940 cm-1 范围内，探索了该转变上层奇奇偶性连接的新自电离共振。

引用次数: 0

Isotopologue dependence of the CO2-air broadening and shifting coefficients: Experimental evidence and comparison with theory for 13CO2 and 12CO2

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-15 DOI: 10.1016/j.jqsrt.2024.109271

Didier Mondelain , Alain Campargue , Robert R. Gamache , Jean-Michel Hartmann , Fabien Gibert , Georg Wagner , Manfred Birk , Christian Röske

Fifteen transitions of the 20012-00001 band of ¹³CO₂ in air have been recorded at 296 K using a cavity ring-down spectrometer linked to an optical frequency comb referenced to a GPS-disciplined Rb oscillator. In parallel, measurements of ¹²CO₂ in air were made with a Fourier transform spectrometer for transitions belonging to the same 20012-00001 band, enabling comparison of the air-induced half-width and line shift coefficients of both isotopologues. For that, a multi-spectrum fit procedure is adopted with a Hartmann-Tran (HT) line profile. A decrease of about 0.4% is demonstrated for the ¹³CO₂ air-broadening coefficients compared to the corresponding values of the main isotopologue. To the best of our knowledge, this observation is the first experimental evidence of an isotopic effect on the air-broadening coefficients in CO₂ (which are generally assumed to be independent of the isotopologue in spectroscopic databases).

On the theoretical side, a refinement of the simple model described in [Lamouroux et al. JQSRT 111;2010:2321] is proposed which enables the determination of the air-broadening coefficients for the ¹³CO₂ isotopologue from the ¹²CO₂ values. In addition, complex Robert-Bonamy-Ma (CRBM) calculations have been performed for ¹²CO₂ and ¹³CO₂ in collision with N₂ or O₂ for the 20012-00001 band with J″ values from 0 to 85. From these CRBM data, the ¹³CO₂-air and ¹²CO₂-air half-width and line shift coefficients were computed and the obtained isotopologue effect on these parameters was compared to the experimental data. A good average agreement is achieved for the CRBM calculations for the air-broadening coefficients while the simple model leads to slightly smaller isotopic effects. In contrast, for the air-pressure shift coefficients, a quite large disagreement is observed between the calculations and the experimental data.

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引用次数: 0

The characterization of electronic structures and spin-orbit couplings in the diatomic sodium arsenide cation 二原子砷化钠阳离子的电子结构和自旋轨道耦合的表征

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-14 DOI: 10.1016/j.jqsrt.2024.109270

Chang Wang, Yan Chen, Shan-Jun Chen, Song Li

A high-level ab initio computation has been performed in order to determine the molecular structures, electronic characters and transition properties of a hitherto unknown diatomic cation of NaAs⁺. The electronic states associated with five dissociation channels, including both the Na⁺+As and Na+As⁺ limits, are subjected to detailed analysis. The results of the potential energy functions, spectroscopic constants and vibrational energy levels of the relevant states are presented herewith. The impact of the spin-orbit coupling effect on the low-lying electronic states is evaluated as well. Additionally, predictions of transition features, such as Einstein coefficients, Frank-Condon factors, and radiative lifetimes, are considered. It is concluded that the direct laser cooling of NaAs⁺ is infeasible.

为了确定迄今未知的 NaAs+ 二原子阳离子的分子结构、电子特性和过渡性质，我们进行了高水平的 ab initio 计算。对与五个解离通道（包括 Na++As 和 Na+As+ 极限）相关的电子状态进行了详细分析。本文介绍了相关状态的势能函数、光谱常数和振动能级的结果。同时还评估了自旋轨道耦合效应对低洼电子态的影响。此外，还考虑了对过渡特征的预测，如爱因斯坦系数、弗兰克-康顿因子和辐射寿命。结论是直接用激光冷却 NaAs+ 是不可行的。

引用次数: 0

Automated design of nonreciprocal thermal emitters via Bayesian optimization 通过贝叶斯优化自动设计非互惠热辐射器

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-14 DOI: 10.1016/j.jqsrt.2024.109260

Bach Do , Sina Jafari Ghalekohneh , Taiwo Adebiyi , Bo Zhao , Ruda Zhang

Nonreciprocal thermal emitters that break Kirchhoff’s law of thermal radiation promise exciting applications for thermal and energy applications. The design of the bandwidth and angular range of the nonreciprocal effect, which directly affects the performance of nonreciprocal emitters, typically relies on physical intuition. In this study, we present a general numerical approach to maximize the nonreciprocal effect. We choose doped magneto-optic materials and magnetic Weyl semimetal materials as model materials and focus on pattern-free multilayer structures. The optimization randomly starts from a less effective structure and incrementally improves the broadband nonreciprocity through the combination of Bayesian optimization and reparameterization. Optimization results show that the proposed approach can discover structures that can achieve broadband nonreciprocal emission at wavelengths from 5 to 40 μm using only a fewer layers, significantly outperforming current state-of-the-art designs based on intuition in terms of both performance and simplicity.

非互易热辐射器打破了基尔霍夫热辐射定律，有望应用于热能和能源领域，令人振奋。非互易效应的带宽和角度范围直接影响非互易辐射器的性能，其设计通常依赖于物理直觉。在本研究中，我们提出了一种使非互惠效应最大化的通用数值方法。我们选择掺杂磁光材料和磁性韦尔半金属材料作为模型材料，并重点研究无图案多层结构。优化随机从效果较差的结构开始，通过贝叶斯优化和重新参数化相结合的方法逐步提高宽带非互惠性。优化结果表明，所提出的方法可以发现仅用较少的层数就能在 5 至 40 μm 波长范围内实现宽带非互惠发射的结构，在性能和简易性方面都明显优于目前基于直觉的最先进设计。

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引用次数: 0

Correlation of aerosol particles with clouds and radiation budget over the horn of Africa–Ethiopia using MODIS satellite data: Part 02 利用 MODIS 卫星数据分析非洲之角-埃塞俄比亚上空气溶胶颗粒与云层和辐射预算的相关性：第 02 部分

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-14 DOI: 10.1016/j.jqsrt.2024.109261

Ambachew Abeje Alemu , Jaya Prakash Raju

<div><div>The aerosol particles are positively associated with the cloud parameters, precipitation and radiation budgets. The correlations of the aerosols-clouds-precipitations interaction ACPI are uncertain, that show large spatiotemporal variability in their magnitude. For this study, the aerosol particles and clouds data were retrieved from the Moderate Resolution Imaging Spectroradiometer MODIS sensors. These comprized of aerosol optical depth AOD, Ångström exponential AET, atmospheric water vapor AWV, mean cloud fraction CFM, cloud top pressure CTP and cloud top temperature CTT. The precipitation PPT data is comprized of 3B43 monthly products sourced from Tropical Rainfall Measuring Mission TRMM and the outgoing long-wave radiation OLR flux is comprized of Clouds and the Earth‘s Radiant Energy System CERES satellite instruments.</div><div>The study covers sixteen sites in East Africa–Ethiopia with neighboring Eritrea, Djibouti, and South Sudan countries clustered into four regions for the periods 2001–2022 to provide detailed information on the aerosol particles spatiotemporal correlations on clouds and precipitation. The increase–decrease AET, AWV, CFM and PPT fluctuations are with AOD opposing OLR, CTP and CTT. The spatial correlations are oriented towards western part mostly in southwest of the study area regions. The clustered regions show minima radiative forcing in 2012 at the southwest cluster for all surface radiative forcing F<span><math><msub><mrow></mrow><mrow><mtext>Surf</mtext></mrow></msub></math></span> and at the southeast cluster for top of the atmosphere radiative forcing F<span><math><msub><mrow></mrow><mrow><mtext>TOA</mtext></mrow></msub></math></span>, with their maxima at the northwest cluster in 2022 for F<span><math><msub><mrow></mrow><mrow><mtext>Surf</mtext></mrow></msub></math></span> and in 2010 for F<span><math><msub><mrow></mrow><mrow><mtext>TOA</mtext></mrow></msub></math></span> from both instruments. Accordingly, the minimum values are −23.83 Wm<sup>−2</sup> and 8.37 Wm<sup>−2</sup> for Terra and −22.95 Wm<sup>−2</sup> and 7.68 Wm<sup>−2</sup> for Aqua, and the maxima are −0.58 Wm<sup>−2</sup> and 63.80 Wm<sup>−2</sup> for Terra −1.37 Wm<sup>−2</sup> and 58.83 Wm<sup>−2</sup> for Aqua, respectively. Here, the values for all of the parameters we observed in the Terra satellite are mostly greater than those of the Aqua satellite. The values for the parameters were higher in the southern clusters, specifically in the southwest clusters, than in the northern clusters.</div><div>The mean cloud fraction CFM was less dominant, while AET was the most dominant variable with 0.02733<span><math><mo><</mo></math></span> slop value <span><math><mrow><msub><mrow><mi>β</mi></mrow><mrow><mn>1</mn></mrow></msub><mo><</mo><mn>15</mn><mo>.</mo><mn>17547</mn></mrow></math></span> in the regression analysis. The study area regions showed the best performance R values, with 0.93941 <span><math><mo><</mo></math></span> R

气溶胶粒子与云参数、降水和辐射预算呈正相关。气溶胶-云-降水相互作用 ACPI 的相关性是不确定的，其大小具有很大的时空变异性。在这项研究中，气溶胶颗粒和云层数据取自中分辨率成像分光仪 MODIS 传感器。这些数据包括气溶胶光学深度 AOD、Ångström 指数 AET、大气水汽 AWV、平均云分 CFM、云顶气压 CTP 和云顶温度 CTT。降水 PPT 数据由来自热带降雨测量任务 TRMM 的 3B43 月度产品组成，外向长波辐射 OLR 通量由云和地球辐射能量系统 CERES 卫星仪器组成。

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引用次数: 0

First comprehensive high resolution study of the 28SiH4 octad bending bands 对 28SiH[式省略]八边形弯曲带的首次全面高分辨率研究

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-13 DOI: 10.1016/j.jqsrt.2024.109259

O.N. Ulenikov , O.V. Gromova , E.S. Bekhtereva , N.I. Nikolaeva , C. Sydow , S. Bauerecker

The infrared spectrum of mono-silane was measured at varied experimental conditions with a Bruker Fourier transform infrared spectrometer IFS125HR and analyzed for the first time in the 2600–2950 cm⁻¹ region of the octad where 16 strongly interacting triply excited bending bands are located. The 3505 transitions belonging to fourteen sub-bands of the octad (with the exception of unappeared

3 ν_{4} (A_{1})

and

3 ν_{2} (A_{2})

) were assigned (

J^{max} = 20

) and theoretically analyzed in the frame of the effective Hamiltonian model. The obtained set of 139 fitted parameters reproduces the initial 3505 experimental line positions with the

d_{rms} = 7.3 \times 1 0^{- 4}

cm⁻⁴. A list of assigned experimental transitions is presented as the Supplementary data 2 to this paper.

利用布鲁克傅立叶变换红外光谱仪 IFS125HR，在不同的实验条件下测量了单硅烷的红外光谱，并首次分析了八边形 2600-2950 cm-1 区域内 16 个强相互作用的三激发弯曲带。在有效哈密顿模型的框架内，对属于八边形 14 个子带（未出现的 3ν4(A1) 和 3ν2(A2) 除外）的 3505 个跃迁进行了分配（Jmax=20）和理论分析。得到的 139 个拟合参数再现了最初的 3505 条实验线位置，drms=7.3×10-4 cm-4。本文的补充数据 2 列出了分配的实验转变列表。

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引用次数: 0

Update Granada–Amsterdam Light Scattering Database 更新格拉纳达-阿姆斯特丹光散射数据库

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-12 DOI: 10.1016/j.jqsrt.2024.109252

O. Muñoz , E. Frattin , J. Martikainen , D. Guirado , M. Passas-Varo , J. Escobar-Cerezo , F.J. García-Izquierdo , J.C. Gómez-Martín , Z. Gray , T. Jardiel , F. Moreno , A.J. Ocaña , M. Peiteado , A.T. Gallego-Calvente , H. Volten

We present an update to the Granada–Amsterdam Light Scattering Database (https://scattering.iaa.es/), which includes experimental data from both the IAA-Cosmic Dust Laboratory in Granada and the Amsterdam light scattering setup. The updated version features an expanded collection of samples and a more user-friendly interface. We have extended the size range of our mineral samples to mm-cm-sized single particles. Additionally, we have added the diffuse reflectance spectra of some of our powder samples and, from these spectra, obtained the corresponding refractive indices (200 nm–2000 nm). We have also incorporated synthetic scattering matrices defined across the entire scattering angle range (0° to 180°) for most of the powder samples contained in the database. Data in the database are freely available under the request of citation of this paper and the paper in which the data are published.

我们介绍了格拉纳达-阿姆斯特丹光散射数据库（https://scattering.iaa.es/）的更新版，其中包括来自格拉纳达国际宇航科学院宇宙尘埃实验室和阿姆斯特丹光散射装置的实验数据。更新版的特点是扩大了样品收集范围，界面更加友好。我们将矿物样本的尺寸范围扩大到毫米-厘米大小的单个颗粒。此外，我们还添加了一些粉末样品的漫反射光谱，并从这些光谱中获得了相应的折射率（200 nm-2000 nm）。我们还为数据库中的大多数粉末样品添加了在整个散射角范围（0° 至 180°）内定义的合成散射矩阵。数据库中的数据可免费提供，但需注明本文和数据发表的论文。

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引用次数: 0

Approximate P3 equation analysis in multi-layer slab media: Steady-state and time-domain based on the diffusion model 多层板状介质中的近似 P3 方程分析：基于扩散模型的稳态和时域分析

IF 2.3 3区物理与天体物理 Q2 OPTICS

Journal of Quantitative Spectroscopy & Radiative Transfer

Pub Date : 2024-11-12 DOI: 10.1016/j.jqsrt.2024.109245

Xichang Wang

This study aimed to establish a steady-state and time-domain solutions for the approximate P3 equation in arbitrary multi-layer slab media for light propagation, based on a diffusion model with an isotropic point source in the first layer and extrapolated boundary conditions. Spatially resolved diffuse reflectance and transmittance were calculated using the steady-state approximation of the P3 equation, whereas temporally resolved diffuse reflectance and transmittance were derived from the time-domain approximation. The validity of the approximate P3 solutions was confirmed by comparing their results with Monte Carlo simulations. In steady-state analysis, the approximate P3 equation demonstrated superior accuracy to the diffusion equation for reflectance, particularly at smaller thicknesses. Accuracy further improved as the absorption coefficient and detection distance increased. For transmittance, the approximate P3 equation closely matched the diffusion equation at low thickness, but divergence occurred with higher absorption. In time-domain analysis, the approximate P3 equation aligned closely with Monte Carlo simulations at peak values, while its numerical values were close approximations of the diffusion equation away from the peak. The potential application of the approximate P3 equation in multi-layer media offers significant advancements for optical non-invasive detection and treatment techniques, enabling the extraction of optical parameters from such media.

本研究旨在根据第一层各向同性点光源的扩散模型和外推边界条件，建立任意多层板状介质中光传播近似 P3 方程的稳态和时域解。利用 P3 方程的稳态近似法计算了空间分辨率的漫反射和透射率，而时间分辨率的漫反射和透射率则是通过时域近似法得出的。通过将近似 P3 解法的结果与蒙特卡罗模拟进行比较，证实了其有效性。在稳态分析中，近似 P3 方程的反射率精度优于扩散方程，特别是在厚度较小的情况下。随着吸收系数和探测距离的增加，精确度进一步提高。在透射率方面，近似 P3 方程在厚度较低时与扩散方程非常接近，但在吸收率较高时出现了偏差。在时域分析中，近似 P3 方程在峰值时与蒙特卡罗模拟非常吻合，而在远离峰值时，其数值与扩散方程非常接近。近似 P3 方程在多层介质中的潜在应用为光学无创检测和治疗技术提供了重大进展，使从此类介质中提取光学参数成为可能。

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引用次数: 0