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High resolution analysis of the CD4 deuterated methane: Extended investigation of the pentad region CD4 氘化甲烷的高分辨率分析:五边形区域的扩展研究
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-30 DOI: 10.1016/j.jqsrt.2024.109205
O.N. Ulenikov , O.V. Gromova , E.S. Bekhtereva , Yu.S. Aslapovskaya , Yu.V. Sypchenko , C. Sydow , C. Maul , S. Bauerecker
<div><div>A highly accurate rotational–vibrational analysis of Fourier transform infrared spectra of the <span><math><msup><mrow></mrow><mrow><mn>12</mn></mrow></msup></math></span>CD<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> molecule is presented. The high resolution infrared spectra were measured with a IFS125 HR Fourier transform interferometer from Bruker at an optical resolution of 0.003 cm<sup>−1</sup> and analyzed in the 1750–2400 cm<sup>−1</sup> region. Here the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub><mo>+</mo><msub><mrow><mi>ν</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span>, <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span>, <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> bands (altogether, nine sub-bands of different symmetry) of the pentad are located. The number of 1213/1993/1576/77/1582 transitions with the <span><math><msup><mrow><mi>J</mi></mrow><mrow><mtext>max</mtext></mrow></msup></math></span> = 23/23/23/14/32 were assigned to the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>, <span><math><mrow><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub><mo>+</mo><msub><mrow><mi>ν</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span>, <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span>, <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> bands of <span><math><msup><mrow></mrow><mrow><mn>12</mn></mrow></msup></math></span>CD<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>. The obtained experimental data were used for the determination of the upper ro-vibrational energy values. To provide more correct values of the upper energies, more than 7800 highly accurate “hot” transitions from the dyad region were additionally processed. In general, 4088 upper ro-vibrational energies of the pentad (for comparison, 2525 upper ro-vibrational energies with the value of <span><math><mrow><msup><mrow><mi>J</mi></mrow><mrow><mtext>max</mtext></mrow></msup><mo>=</mo><mn>20</mn></mrow></math></span> are known in the modern literature up to now) were determined, which were used then in the weighted fit procedure with a goal to determine the spectroscopic parameters (band centers, rotational, centrifugal distortion, tetrahedral splitting and resonance interaction parameters) of the effective Hamiltonian. The obtained <span><math><msub><mrow><mi>d</mi></mrow><mrow><mtext>rms</mtext></mrow></msub></mat
本文介绍了对 12CD4 分子傅立叶变换红外光谱的高精度旋转振动分析。高分辨率红外光谱是用布鲁克公司的 IFS125 HR 傅立叶变换干涉仪测量的,光学分辨率为 0.003 cm-1,分析区域为 1750-2400 cm-1。五边形的 2ν2、ν2+ν4、2ν4、ν1 和 ν3 波段(共九个不同对称性的子波段)位于此区域。12CD4 的 2ν2、ν2+ν4、2ν4、ν1 和 ν3 波段有 1213/1993/1576/77/1582 个 Jmax = 23/23/23/14/32 的跃迁。所获得的实验数据被用于确定上罗振荡能值。为了提供更正确的上层能量值,还额外处理了来自对偶区的 7800 多个高精度 "热 "跃迁。总的来说,共确定了 4088 个五元体的上层旋转振动能量(作为比较,到目前为止,现代文献中已知的 Jmax=20 的上层旋转振动能量为 2525 个),然后将其用于加权拟合程序,目的是确定有效哈密顿的光谱参数(带中心、旋转、离心变形、四面体分裂和共振相互作用参数)。得到的 drms 值为 5.5×10-4 cm-1,比用早期文献中已知的参数再现同一组实验数据的结果好近 100 倍。
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The high resolution infrared spectra were measured with a IFS125 HR Fourier transform interferometer from Bruker at an optical resolution of 0.003 cm&lt;sup&gt;−1&lt;/sup&gt; and analyzed in the 1750–2400 cm&lt;sup&gt;−1&lt;/sup&gt; region. Here the &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; bands (altogether, nine sub-bands of different symmetry) of the pentad are located. The number of 1213/1993/1576/77/1582 transitions with the &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;J&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;max&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt; = 23/23/23/14/32 were assigned to the &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;ν&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; bands of &lt;span&gt;&lt;math&gt;&lt;msup&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;12&lt;/mn&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;/math&gt;&lt;/span&gt;CD&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;. The obtained experimental data were used for the determination of the upper ro-vibrational energy values. To provide more correct values of the upper energies, more than 7800 highly accurate “hot” transitions from the dyad region were additionally processed. In general, 4088 upper ro-vibrational energies of the pentad (for comparison, 2525 upper ro-vibrational energies with the value of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;J&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;max&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msup&gt;&lt;mo&gt;=&lt;/mo&gt;&lt;mn&gt;20&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; are known in the modern literature up to now) were determined, which were used then in the weighted fit procedure with a goal to determine the spectroscopic parameters (band centers, rotational, centrifugal distortion, tetrahedral splitting and resonance interaction parameters) of the effective Hamiltonian. The obtained &lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mtext&gt;rms&lt;/mtext&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mat","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"329 ","pages":"Article 109205"},"PeriodicalIF":2.3,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142423786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Sensitivity of backscattering to spherical particle physical properties: Size, refractive index, and shape deviations 反向散射对球形颗粒物理特性的敏感性:尺寸、折射率和形状偏差
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-29 DOI: 10.1016/j.jqsrt.2024.109204
Prakash Gautam , Hans Moosmüller , Justin B. Maughan , Christopher M. Sorensen
The purpose of this paper is to study the dependency of light backscattering on particle physical properties: size, refractive index, and shape; and to demonstrate the extreme sensitivity of backscattering on these properties. We demonstrate how the nondescript backscattering pattern evolves seemingly chaotic, in contrast to the orderly forward scattering, with the particle's physical properties. The demonstration was carried out by light scattering from water droplets and with spherical particle Mie theory. Our results show systematic, descriptive evolution of the forward scattering pattern, which is clearly shown in logarithmic Q–space, whereas non-descriptive, chaotic evolution within the backscattering regime is displayed in linear θ–space. Additionally, our study shows that within the last 1°, the backscattering intensity remains constant and featureless for the ∼ 2.5 μm diameter water droplets investigated here.
本文旨在研究光的反向散射与粒子物理特性(尺寸、折射率和形状)的关系,并展示反向散射对这些特性的极端敏感性。我们演示了非描述性反向散射模式如何随着粒子的物理特性发生看似混乱的演变,与有序的正向散射形成鲜明对比。演示是通过水滴的光散射和球形粒子米氏理论进行的。我们的研究结果表明,前向散射模式的系统性、描述性演变在对数 Q 空间中清晰显示,而反向散射机制中的非描述性、混沌演变则在线性 θ 空间中显示。此外,我们的研究还表明,对于本文研究的直径为 2.5 μm 的水滴,在最后 1° 范围内,反向散射强度保持恒定且无特征。
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引用次数: 0
The relationship between chlorophyll fluorescence and polarized light field: Polarization-curve fluorescence height 叶绿素荧光与偏振光场之间的关系:偏振曲线荧光高度
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-29 DOI: 10.1016/j.jqsrt.2024.109209
Ahmed El-Habashi , Samir Ahmed
The impact of the un-polarized nature of chlorophyll fluorescence, which causes a dip in the degree of polarization of the underwater light field matching the fluorescence spectrum, led to the development of a theoretical relationship indicating that the resulting fractional reduction in observed polarization is linearly proportional to the magnitude of the fluorescence causing it. To evaluate this relationship, we used a vector radiative transfer code (VRTE) for the coupled atmosphere-ocean system using measured inherent optical properties (IOPs) for a variety of oligotrophic and eutrophic waters as inputs. The VRTE was used to simulate elastic components of the underwater reflectance as well as the degree of linear polarization (DoLP) for these different conditions. These values were compared with the underwater reflectances and the DoLPs measured by a multi-angular hyperspectral polarimeter to determine the magnitude of the fluorescence component in the reflectance spectra at 685 nm, and the decrease of the DoLP due to the fluorescence impact at the same wavelength. Fluorescence magnitudes retrieved from the differences between simulated and measured reflectances were found to match well the magnitudes estimated through the relationship based on the drop of the DoLP. It is noted that retrieval accuracies increase for both larger fluorescence and larger underlying DoLP values. Furthermore, a new method is evolved from the measured polarization analysis, Polarization-Curve Fluorescence Height (PCFH). Measured polarization were used to approximate the elastic signal and derive the inelastic un-polarized signal (fluorescence) from the difference in the fluorescence vicinity. These results open possibilities for estimating the magnitude of natural fluorescence using polarization measurements below or above the water surface, .in-situ, or remotely from aircraft or future satellites. Results of ongoing work on potential sensitivities and retrieval accuracies for these applications will be reported.
叶绿素荧光的非极化特性会导致与荧光光谱相匹配的水下光场的极化程度下降,这种影响导致了一种理论关系的发展,即观测到的极化程度下降的比例与导致极化程度下降的荧光量成正比。为了评估这一关系,我们使用了大气-海洋耦合系统的矢量辐射传递代码(VRTE),将各种寡养和富养水域的测量固有光学特性(IOPs)作为输入。VRTE 用于模拟水下反射率的弹性成分以及这些不同条件下的线性偏振度(DoLP)。将这些值与水下反射率和多角度高光谱偏振计测得的 DoLP 进行比较,以确定 685 纳米波长反射光谱中荧光成分的大小,以及同一波长荧光影响导致的 DoLP 下降。根据模拟反射率和测量反射率之间的差异得出的荧光量级与根据 DoLP 下降关系估算的量级非常吻合。结果表明,荧光值越大,基本 DoLP 值越大,检索精度就越高。此外,还从测量的偏振分析中发展出一种新方法,即偏振曲线荧光高度(PCFH)。测量到的偏振用于近似弹性信号,并从荧光附近的差异推导出非弹性非偏振信号(荧光)。这些结果为利用水面以下或水面以上的偏振测量、.原位或飞机或未来卫星的远程测量来估算天然荧光的大小提供了可能性。目前正在进行的有关这些应用的潜在灵敏度和检索精度的工作成果将在报告中介绍。
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引用次数: 0
Cavity ring-down spectroscopy of 14N216O near 0.83 µm 0.83 微米附近 14N216O 的腔环向下光谱分析
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-28 DOI: 10.1016/j.jqsrt.2024.109210
L.N. Sinitsa, S.S. Vasilchenko, N.M. Emelyanov, A.A. Marinina, V.I. Perevalov
The cavity ring-down spectra (CRDS) of nitrous oxide were recorded at a pressure of 10 hPa in the 11,937–12,223 cm-1 range with a threshold sensitivity to absorption coefficient of the order of 6.5 × 10–11 cm-1. Three bands (ν1+5ν3, 6ν1+2ν3, and 3ν1+4ν3) were detected. The line centers and intensities were recovered from the observed spectra. The spectroscopic constants of the upper vibrational states and the vibrational transition dipole moment parameters were fitted to the measured line positions and intensities, respectively. It was found that the 3ν1+4ν3 band is in the interpolyad Coriolis resonance interaction with the 7ν1+7ν21 band. This interaction leads to the appearance in the spectra of the four extra lines of the 7ν1+7ν21 band.
在气压为 10 hPa 时,在 11,937-12,223 cm-1 范围内记录了一氧化二氮的空腔环降光谱(CRDS),对吸收系数的阈值灵敏度为 6.5 × 10-11 cm-1 量级。探测到了三个波段(ν1+5ν3、6ν1+2ν3 和 3ν1+4ν3)。从观测光谱中恢复了谱线中心和强度。上振动态的光谱常数和振动转变偶极矩参数分别与测量到的线位置和强度进行了拟合。结果发现,3ν1+4ν3 波段与 7ν1+7ν21 波段之间存在着聚合体间科里奥利共振作用。这种相互作用导致在光谱中出现了 7ν1+7ν21 波段的四条额外线。
{"title":"Cavity ring-down spectroscopy of 14N216O near 0.83 µm","authors":"L.N. Sinitsa,&nbsp;S.S. Vasilchenko,&nbsp;N.M. Emelyanov,&nbsp;A.A. Marinina,&nbsp;V.I. Perevalov","doi":"10.1016/j.jqsrt.2024.109210","DOIUrl":"10.1016/j.jqsrt.2024.109210","url":null,"abstract":"<div><div>The cavity ring-down spectra (CRDS) of nitrous oxide were recorded at a pressure of 10 hPa in the 11,937–12,223 cm<sup>-1</sup> range with a threshold sensitivity to absorption coefficient of the order of 6.5 × 10<sup>–11</sup> cm<sup>-1</sup>. Three bands (<em>ν</em><sub>1</sub>+5<em>ν</em><sub>3</sub>, 6<em>ν</em><sub>1</sub>+2<em>ν</em><sub>3</sub>, and 3<em>ν</em><sub>1</sub>+4<em>ν</em><sub>3</sub>) were detected. The line centers and intensities were recovered from the observed spectra. The spectroscopic constants of the upper vibrational states and the vibrational transition dipole moment parameters were fitted to the measured line positions and intensities, respectively. It was found that the 3<em>ν</em><sub>1</sub>+4<em>ν</em><sub>3</sub> band is in the interpolyad Coriolis resonance interaction with the <span><math><mrow><mn>7</mn><msub><mi>ν</mi><mn>1</mn></msub><mo>+</mo><mn>7</mn><msubsup><mi>ν</mi><mn>2</mn><mn>1</mn></msubsup></mrow></math></span> band. This interaction leads to the appearance in the spectra of the four extra lines of the <span><math><mrow><mn>7</mn><msub><mi>ν</mi><mn>1</mn></msub><mo>+</mo><mn>7</mn><msubsup><mi>ν</mi><mn>2</mn><mn>1</mn></msubsup></mrow></math></span> band.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"329 ","pages":"Article 109210"},"PeriodicalIF":2.3,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142423849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
MRCI+Q calculations on electronic structure and spectroscopy of low-lying electronic states of silicon monobromide including spin-orbit coupling effect 包括自旋轨道耦合效应在内的单溴化硅低洼电子态电子结构和光谱学的 MRCI+Q 计算
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-27 DOI: 10.1016/j.jqsrt.2024.109207
Rui Li , Xinyu Gu , Xiaohe Lin , Yong Wu
The electronic structures of silicon monobromide (SiBr) correlating with the lowest three dissociation channels are studied using high-level configuration interaction method. The spin-orbit coupling (SOC) effect and core-valence (CV) correlations effect are taken into account to improve the accuracy of electronic structures. Based on the calculated electronic structures of the lowest three dissociation channels of SiBr, the spectroscopic constants of quasibound and bound electronic states are fitted, which are coincided with the results of experiment. The dipole moment curves (DMs) of the lowest three dissociation channels of SiBr are obtained, and the abrupt change of DMs nearby the avoided crossing point are explained by the variation of electronic configurations of the corresponding states. With the help of the calculated SOC matrix elements, the predissociation channels of the low-lying vibrational states of 2Δ(Ⅱ) and 2Π(Ⅲ) sates are analyzed. The complicated interaction between crossing states is investigated. The ν'≥0 vibrational states of 2Δ(Ⅱ) and ν′≥2 vibrational states of 2Π(Ⅲ) would predissociate rapidly through predissociation channels of 2Δ(Ⅱ)-2Π(Ⅱ) and 2Π(Ⅲ)-2Σ+(Ⅱ). Finally, the transition properties of A2Σ+-X2Π, 2∆(Ⅱ)-X2Π, 2Σ+(Ⅱ)-X2Π, 2Π(Ⅲ)-X2Π, 1/2(Ⅱ)-X2Π1/2, 1/2(Ⅲ)-X2Π1/2 and 3/2(Ⅱ)-X2Π1/2 transitions are investigated, and radiative lifetime of bound states are evaluated.
利用高级构型相互作用方法研究了与最低三个解离通道相关的一溴化硅(SiBr)电子结构。考虑了自旋轨道耦合(SOC)效应和核价(CV)关联效应,以提高电子结构的精度。根据计算得到的 SiBr 最低三个解离通道的电子结构,拟合了准结合态和结合态电子的光谱常数,并与实验结果相吻合。得到了 SiBr 最低三个解离通道的偶极矩曲线(DMs),并用相应态的电子构型的变化解释了避免交叉点附近 DMs 的突变。借助计算得到的 SOC 矩阵元素,分析了 2Δ(Ⅱ) 和 2Π(Ⅲ) 态低洼振动态的预解离通道。研究了交叉态之间复杂的相互作用。2Δ(Ⅱ) 的 ν'≥0 振态和 2Π(Ⅲ) 的 ν′≥2 振态将通过 2Δ(Ⅱ)-2Π(Ⅱ) 和 2Π(Ⅲ)-2Σ+(Ⅱ) 的预解离通道迅速预解离。最后,A2Σ+-X2Π、2Δ(Ⅱ)-X2Π、2Σ+(Ⅱ)-X2Π、2Π(Ⅲ)-X2Π、1/2(Ⅱ)-X2Π1/2 的过渡性质、研究了 1/2(Ⅲ)-X2Π1/2 和 3/2(Ⅱ)-X2Π1/2 转变,并评估了束缚态的辐射寿命。
{"title":"MRCI+Q calculations on electronic structure and spectroscopy of low-lying electronic states of silicon monobromide including spin-orbit coupling effect","authors":"Rui Li ,&nbsp;Xinyu Gu ,&nbsp;Xiaohe Lin ,&nbsp;Yong Wu","doi":"10.1016/j.jqsrt.2024.109207","DOIUrl":"10.1016/j.jqsrt.2024.109207","url":null,"abstract":"<div><div>The electronic structures of silicon monobromide (SiBr) correlating with the lowest three dissociation channels are studied using high-level configuration interaction method. The spin-orbit coupling (SOC) effect and core-valence (CV) correlations effect are taken into account to improve the accuracy of electronic structures. Based on the calculated electronic structures of the lowest three dissociation channels of SiBr, the spectroscopic constants of quasibound and bound electronic states are fitted, which are coincided with the results of experiment. The dipole moment curves (DMs) of the lowest three dissociation channels of SiBr are obtained, and the abrupt change of DMs nearby the avoided crossing point are explained by the variation of electronic configurations of the corresponding states. With the help of the calculated SOC matrix elements, the predissociation channels of the low-lying vibrational states of <sup>2</sup>Δ(Ⅱ) and <sup>2</sup>Π(Ⅲ) sates are analyzed. The complicated interaction between crossing states is investigated. The <em>ν'</em>≥0 vibrational states of <sup>2</sup>Δ(Ⅱ) and <em>ν′</em>≥2 vibrational states of <sup>2</sup>Π(Ⅲ) would predissociate rapidly through predissociation channels of <sup>2</sup>Δ(Ⅱ)-<sup>2</sup>Π(Ⅱ) and <sup>2</sup>Π(Ⅲ)-<sup>2</sup>Σ<sup>+</sup>(Ⅱ). Finally, the transition properties of A<sup>2</sup>Σ<sup>+</sup>-X<sup>2</sup>Π, <sup>2</sup>∆(Ⅱ)-X<sup>2</sup>Π, <sup>2</sup>Σ<sup>+</sup>(Ⅱ)-X<sup>2</sup>Π, <sup>2</sup>Π(Ⅲ)-X<sup>2</sup>Π, 1/2(Ⅱ)-X<sup>2</sup>Π<sub>1/2,</sub> 1/2(Ⅲ)-X<sup>2</sup>Π<sub>1/2</sub> and 3/2(Ⅱ)-X<sup>2</sup>Π<sub>1/2</sub> transitions are investigated, and radiative lifetime of bound states are evaluated.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"329 ","pages":"Article 109207"},"PeriodicalIF":2.3,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142423825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Determinations of transition probabilities and oscillator strengths of some levels in Eu I 确定 Eu I 中某些水平的跃迁概率和振荡器强度
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-26 DOI: 10.1016/j.jqsrt.2024.109206
Yuehua Chang , Qi Yu
Through combining experimental branching fractions (BFs) with radiative lifetimes, transition probabilities and oscillator strengths of Eu I for 39 lines from 16 excited levels were derived for the first time. The energies range from 27852.90 to 41443.70 cm-1. The BFs were determined in this work using the Fourier transform spectra available from National Solar Observatory database, and the lifetimes were obtained from literature. Furthermore, BFs for 22 lines, previously reported in the literature, were also determined for comparisons. The new results reported in this work will enrich spectral database and are expected to be widely used in many fields.
通过将实验分支分数(BFs)与辐射寿命相结合,首次得出了 Eu I 的 16 个激发水平的 39 条线的过渡概率和振荡器强度。能量范围为 27852.90 至 41443.70 cm-1。在这项工作中,利用国家太阳观测站数据库中的傅立叶变换光谱确定了 BFs,并从文献中获得了寿命。此外,还测定了以前在文献中报道过的 22 条光谱线的 BFs,以进行比较。这项工作中报告的新结果将丰富光谱数据库,并有望在许多领域得到广泛应用。
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引用次数: 0
Quantifying the visual impact of wind farm lights on the nocturnal landscape 量化风电场灯光对夜间景观的视觉影响
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-25 DOI: 10.1016/j.jqsrt.2024.109203
Salvador Bará , Raul C․ Lima
Wind farm lights are a conspicuous feature in the nocturnal landscape. Their presence is a source of light pollution for residents and the environment, severely disrupting in some places the aesthetic, cultural, and scientific values of the pristine starry skies. In this work we present a simple model for quantifying the visual impact of individual wind turbine lights, based on the comparison of their brightness with the brightness of well-known night sky objects. The model includes atmospheric and visual variables, and for typical parameters it shows that medium-intensity turbine lights can be brighter than Venus up to ∼4 km from the turbine, brighter than α CMa (the brightest star on the nighttime sky) until about ∼10 km, and reach the standard stellar visibility limit for the unaided eye (mv = +6.00) at ∼38 km. These results suggest that the visual range of wind farms at nighttime may be significantly larger than at daytime, a factor that should be taken into account in environmental impact assessments.
风电场的灯光是夜间景观的一个显著特征。它们的存在对居民和环境造成了光污染,在某些地方严重破坏了原始星空的美学、文化和科学价值。在这项工作中,我们提出了一个简单的模型,用于量化单个风力涡轮机灯光的视觉影响,该模型基于其亮度与知名夜空物体亮度的比较。该模型包括大气和视觉变量,对于典型参数,它显示中等强度的涡轮机灯光在距离涡轮机 ∼4 公里处比金星亮,在大约 ∼10 公里处比 α CMa(夜空中最亮的恒星)亮,在 ∼38 公里处达到无辅助眼的标准恒星能见度极限(mv = +6.00)。这些结果表明,风电场在夜间的可视范围可能比白天大得多,在环境影响评估中应考虑到这一因素。
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引用次数: 0
Semi-empirical water dimer model of the water vapour self-continuum within the IR absorption bands 红外吸收波段内水蒸气自连续半经验水二聚体模型
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-25 DOI: 10.1016/j.jqsrt.2024.109198
Anna A. Simonova , Igor V. Ptashnik , Keith P. Shine
Water vapour continuum absorption is an important component of atmospheric radiative transfer codes. It significantly impacts the radiative balance of the atmosphere, but the physical nature of this absorption remains a subject of discussion. Here the H2O self-continuum absorption is considered within the infrared absorption bands (from 50 to 11 200 cm-1) of water vapour exploiting existing measurements. Comparison of this data with the MT_CKD-3.5 continuum model, which is used in many radiative transfer codes, reveals significant quantitative and qualitative differences. New water vapour self-continuum spectra are derived from earlier FTS measurements using HITRAN-2016 in the 5300 and 7200 cm-1 bands. A previously proposed water dimer model is refined and unified based on a broad set of up-to-date experimental data on the H2O continuum. The new model, which is suitable for incorporation into radiative transfer codes, has a much firmer physical basis than existing models. It reproduces the spectral behaviour and magnitude of the in-band water vapour self-continuum for temperatures from 279 to 431 K depending on the band. Importantly, the fitted total equilibrium dimerization constant used in the updated continuum model exceeds independent estimates by a factor of 1.5–3 across the entire temperature and spectral regions studied. Possible causes for this, which are important for understanding the physical origin of the continuum, are discussed. The contribution of water dimer to the continuum is estimated to vary from 40 to 90 % depending on absorption band and temperature.
水蒸气连续吸收是大气辐射传输代码的重要组成部分。它对大气的辐射平衡有重大影响,但这种吸收的物理本质仍是一个讨论主题。这里利用现有的测量数据,考虑了水蒸气在红外吸收波段(从 50 厘米到 11 200 厘米-1)内的 H2O 自连续吸收。将这一数据与许多辐射传递代码中使用的 MT_CKD-3.5 连续体模型进行比较,发现两者在数量和质量上存在显著差异。利用 HITRAN-2016 对 5300 和 7200 cm-1 波段进行的早期 FTS 测量得出了新的水蒸气自连续光谱。基于大量最新的 H2O 连续谱实验数据,对之前提出的水二聚体模型进行了改进和统一。新模型比现有模型具有更坚实的物理基础,适合纳入辐射传递代码。它再现了 279 至 431 K(取决于波段)温度范围内水蒸气自连续谱的光谱行为和幅度。重要的是,在所研究的整个温度和光谱区域,更新的连续谱模型中使用的拟合总平衡二聚常数比独立估计值高出 1.5-3 倍。本文讨论了造成这种情况的可能原因,这对于理解连续波的物理起源非常重要。据估计,二聚水对连续波的贡献从 40% 到 90% 不等,取决于吸收带和温度。
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引用次数: 0
Investigation on the transmission attenuation of Bessel-Gaussian beams in a dusty environment 贝塞尔-高斯光束在多尘环境中的传输衰减研究
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-20 DOI: 10.1016/j.jqsrt.2024.109200
Mingjian Cheng , Yuancong Cao , Chenge Shi , Huan Zhang , Lixin Guo
This paper delves into the transmission dynamics of Bessel-Gaussian (BG) beams in three distinct dusty environments, leveraging the Generalized Lorenz-Mie Theory (GLMT) alongside a single scattering model for a comprehensive analysis. Through numerical simulations, the study explores the interaction between dust particle scattering and the attenuation and transmittance behaviors of BG beams, elucidating the influences of varying particle concentrations and visibility conditions typical of floating dust, blowing sand, and sandstorms. The findings reveal numerous determinants, including particle number concentration, optical visibility, wavelength, orbital angular momentum (OAM) modes, waist radius, cone angle, and polarization states, which significantly affect the transmission performance of BG beams in dusty conditions. Notably, the attenuation rate decreases with increasing wavelengths and higher OAM modes, thereby extending effective transmission distances. Furthermore, the strategic use of linear polarization emerges as an optimal approach for enhancing BG beam transmission efficiency in dust-rich environments. These insights are crucial for optimizing BG beam transmission in real-world applications, marking a significant advancement in the field.
本文利用广义洛伦兹-米理论(GLMT)和单一散射模型,深入研究了贝塞尔-高斯(BG)光束在三种不同灰尘环境中的传输动力学,以进行全面分析。通过数值模拟,该研究探讨了尘埃颗粒散射与玻色子光束的衰减和透射行为之间的相互作用,阐明了不同颗粒浓度以及浮尘、吹沙和沙尘暴等典型能见度条件的影响。研究结果揭示了许多决定因素,包括颗粒数量浓度、光学能见度、波长、轨道角动量(OAM)模式、腰半径、锥角和偏振态,这些因素对沙尘条件下 BG 光束的透射性能有重大影响。值得注意的是,衰减率会随着波长和 OAM 模式的增加而降低,从而延长有效传输距离。此外,战略性地使用线性极化是在多尘环境中提高光束传输效率的最佳方法。这些见解对于优化实际应用中的光束传输至关重要,标志着该领域取得了重大进展。
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引用次数: 0
Measurement of unburned methane emissions in laboratory flames using mid-infrared hyperspectral imaging 利用中红外高光谱成像技术测量实验室火焰中未燃烧的甲烷排放量
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2024-09-20 DOI: 10.1016/j.jqsrt.2024.109193
Jesús Belmar , David Santalices , Shania Sánchez , Susana Briz, Juan Meléndez

In this study, we present a novel method for measuring unburned methane (CH4) emissions in laboratory flames using mid-infrared hyperspectral imaging. Given the environmental significance of methane’s global warming potential, accurately quantifying emissions from combustion processes is critical. Our approach integrates an extended-area blackbody as the infrared source and a bandpass interference filter to mitigate issues of noise, low signal levels and detector saturation. This setup enabled high-resolution spectral analysis, capturing detailed concentration and temperature maps of methane around the flame. We tracked the dynamics of methane pockets escaping the flame using the hyperspectral imaging system in high-speed camera mode, providing insights into the behavior of unburned gases, such as the velocity of methane pockets. The study demonstrates the feasibility of this technique for assessing combustion efficiency by quantifying the flow of unburned methane through a control surface. Our findings suggest that mid-infrared hyperspectral imaging is a robust tool for remote sensing of methane emissions, offering significant advancements in the accurate measurement and analysis of combustion processes, and providing a benchmarking platform for measurement approaches intended for field applications.

在这项研究中,我们提出了一种利用中红外高光谱成像技术测量实验室火焰中未燃烧甲烷(CH4)排放量的新方法。鉴于甲烷的全球变暖潜力对环境的重要意义,准确量化燃烧过程中的排放至关重要。我们的方法集成了一个扩展区域黑体作为红外源和一个带通干扰滤波器,以缓解噪声、低信号水平和探测器饱和等问题。这种设置能够进行高分辨率光谱分析,捕捉火焰周围甲烷的详细浓度和温度图。我们在高速摄像模式下使用高光谱成像系统跟踪逸出火焰的甲烷袋的动态,从而深入了解未燃烧气体的行为,例如甲烷袋的速度。这项研究通过量化未燃烧甲烷流经控制面的情况,证明了这项技术在评估燃烧效率方面的可行性。我们的研究结果表明,中红外高光谱成像技术是一种强大的甲烷排放遥感工具,在精确测量和分析燃烧过程方面取得了重大进展,并为现场应用的测量方法提供了一个基准平台。
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引用次数: 0
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Journal of Quantitative Spectroscopy & Radiative Transfer
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