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Extensive investigation on spectroscopic properties and predissociation mechanisms of the Se2+ cation
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-20 DOI: 10.1016/j.jqsrt.2025.109484
Jianlei Xue , Yonggang Wan , Qingjiang Li , Valentina A. Minaeva , Boris F. Minaev , Hans Ågren , Bing Yan
<div><div>Spectroscopic properties of the <span><math><msubsup><mtext>Se</mtext><mn>2</mn><mo>+</mo></msubsup></math></span> cation are studied using high-level <em>ab initio</em> methods. Scalar relativistic (SR) corrections, core-valence (CV) electron correlation and spin-orbit coupling (SOC) effects are taken into account. The potential energy curves (PECs) of 19 Λ-S states and 52 Ω states generated from the Λ-S coupling scheme are obtained at the multireference configuration interaction plus Davidson correction (MRCI + <em>Q</em>) level of theory. The spectroscopic constants of bound states have been calculated, showing good agreement with previous experimental Se<sub>2</sub> photoionization results. Various curve crossings involving the <span><math><mrow><msup><mrow><mi>b</mi></mrow><mn>4</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>g</mi></mrow><mo>−</mo></msubsup></mrow></math></span> and <span><math><mrow><msup><mrow><mi>B</mi></mrow><mn>2</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>g</mi></mrow><mo>−</mo></msubsup></mrow></math></span> states of <span><math><msubsup><mtext>Se</mtext><mn>2</mn><mo>+</mo></msubsup></math></span> are revealed and their predissociation mechanisms are predicted. Finally, the electric dipole transition moments and Franck-Condon factors of the <span><math><mrow><msup><mrow><mi>b</mi></mrow><mn>4</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>g</mi></mrow><mo>−</mo></msubsup><mo>−</mo><msup><mrow><mi>a</mi></mrow><mn>4</mn></msup><msub><mstyle><mi>Π</mi></mstyle><mi>u</mi></msub></mrow></math></span>, <span><math><mrow><msup><mrow><mi>B</mi></mrow><mn>2</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>g</mi></mrow><mo>−</mo></msubsup><mo>−</mo><msup><mrow><mi>A</mi></mrow><mn>2</mn></msup><msub><mstyle><mi>Π</mi></mstyle><mi>u</mi></msub></mrow></math></span>, <span><math><mrow><msup><mrow><mi>C</mi></mrow><mn>2</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>u</mi></mrow><mo>+</mo></msubsup><mo>−</mo><msup><mrow><mi>X</mi></mrow><mn>2</mn></msup><msub><mstyle><mi>Π</mi></mstyle><mi>g</mi></msub></mrow></math></span>, and <span><math><mrow><msup><mrow><mi>A</mi></mrow><mn>2</mn></msup><msub><mstyle><mi>Π</mi></mstyle><mi>u</mi></msub><mo>−</mo><msup><mrow><mi>X</mi></mrow><mn>2</mn></msup><msub><mstyle><mi>Π</mi></mstyle><mi>g</mi></msub></mrow></math></span> transitions are obtained and augmented by estimations of the radiative lifetimes of the photo-stable excited <span><math><mrow><msup><mrow><mi>b</mi></mrow><mn>4</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>g</mi></mrow><mo>−</mo></msubsup></mrow></math></span>, <span><math><mrow><msup><mrow><mi>B</mi></mrow><mn>2</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>g</mi></mrow><mo>−</mo></msubsup></mrow></math></span>, <span><math><mrow><msup><mrow><mi>C</mi></mrow><mn>2</mn></msup><msubsup><mstyle><mi>Σ</mi></mstyle><mrow><mi>u</mi></mrow><mo>+</mo></msubsup></mrow></math></span>, and <s
{"title":"Extensive investigation on spectroscopic properties and predissociation mechanisms of the Se2+ cation","authors":"Jianlei Xue ,&nbsp;Yonggang Wan ,&nbsp;Qingjiang Li ,&nbsp;Valentina A. Minaeva ,&nbsp;Boris F. Minaev ,&nbsp;Hans Ågren ,&nbsp;Bing Yan","doi":"10.1016/j.jqsrt.2025.109484","DOIUrl":"10.1016/j.jqsrt.2025.109484","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Spectroscopic properties of the &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt; cation are studied using high-level &lt;em&gt;ab initio&lt;/em&gt; methods. Scalar relativistic (SR) corrections, core-valence (CV) electron correlation and spin-orbit coupling (SOC) effects are taken into account. The potential energy curves (PECs) of 19 Λ-S states and 52 Ω states generated from the Λ-S coupling scheme are obtained at the multireference configuration interaction plus Davidson correction (MRCI + &lt;em&gt;Q&lt;/em&gt;) level of theory. The spectroscopic constants of bound states have been calculated, showing good agreement with previous experimental Se&lt;sub&gt;2&lt;/sub&gt; photoionization results. Various curve crossings involving the &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; states of &lt;span&gt;&lt;math&gt;&lt;msubsup&gt;&lt;mtext&gt;Se&lt;/mtext&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/msubsup&gt;&lt;/math&gt;&lt;/span&gt; are revealed and their predissociation mechanisms are predicted. Finally, the electric dipole transition moments and Franck-Condon factors of the &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/msubsup&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;a&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msup&gt;&lt;msub&gt;&lt;mstyle&gt;&lt;mi&gt;Π&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/msubsup&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;A&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msub&gt;&lt;mstyle&gt;&lt;mi&gt;Π&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/msubsup&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msub&gt;&lt;mstyle&gt;&lt;mi&gt;Π&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;A&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msub&gt;&lt;mstyle&gt;&lt;mi&gt;Π&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/msub&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msub&gt;&lt;mstyle&gt;&lt;mi&gt;Π&lt;/mi&gt;&lt;/mstyle&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; transitions are obtained and augmented by estimations of the radiative lifetimes of the photo-stable excited &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;g&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msup&gt;&lt;mrow&gt;&lt;mi&gt;C&lt;/mi&gt;&lt;/mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/msup&gt;&lt;msubsup&gt;&lt;mstyle&gt;&lt;mi&gt;Σ&lt;/mi&gt;&lt;/mstyle&gt;&lt;mrow&gt;&lt;mi&gt;u&lt;/mi&gt;&lt;/mrow&gt;&lt;mo&gt;+&lt;/mo&gt;&lt;/msubsup&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, and &lt;s","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109484"},"PeriodicalIF":2.3,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143863797","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
Contributions of argon, nitrogen, and oxygen to air broadening in the oxygen A-band
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-16 DOI: 10.1016/j.jqsrt.2025.109480
Leah E. Stevenson , Joshua L. Laughner , Mitchio Okumura , Joseph T. Hodges , Erin M. Adkins
The oxygen (O2) A-band is used to determine the airmass in ground- and space-based remote sensing measurements because O2 is well-mixed in the Earth’s atmosphere and its column-integrated amount fraction on a dry-gas basis is nearly constant. Because biases in the retrieved airmass propagate to measurements of target species, low-uncertainty spectroscopic parameters are essential for increasingly precise and accurate greenhouse gas measurements. However, laboratory measurements and atmospheric retrievals of this O2 band typically neglect the line-shape effects caused by collisions with argon (Ar), which comprises 0.934 % by volume of the Earth’s atmosphere. To quantify the contribution of Ar to O2 A-band air-broadening line-shape parameters, we measured pressure broadening and shifting parameters for ten high J lines in the P-branch of this band. These data were acquired in the laboratory over a range of pressures and nitrogen (N2), O2, and Ar amount fractions using cavity ring-down spectroscopy. Respective line-shape parameters for these collisional partners were determined with a multi-spectrum fitting algorithm. These results were combined with literature data to provide an empirical model for the rotational dependencies of the broadening and shifting parameters by each collisional partner. Incorporating these results into analyses of atmospheric column-integrated solar absorption spectra in the O2 A-band shows that the neglect of Ar can lead to a small but potentially relevant systematic bias in surface pressure retrievals and a slight increase in the fit residuals of atmospheric spectra.
{"title":"Contributions of argon, nitrogen, and oxygen to air broadening in the oxygen A-band","authors":"Leah E. Stevenson ,&nbsp;Joshua L. Laughner ,&nbsp;Mitchio Okumura ,&nbsp;Joseph T. Hodges ,&nbsp;Erin M. Adkins","doi":"10.1016/j.jqsrt.2025.109480","DOIUrl":"10.1016/j.jqsrt.2025.109480","url":null,"abstract":"<div><div>The oxygen (O<sub>2</sub>) A-band is used to determine the airmass in ground- and space-based remote sensing measurements because O<sub>2</sub> is well-mixed in the Earth’s atmosphere and its column-integrated amount fraction on a dry-gas basis is nearly constant. Because biases in the retrieved airmass propagate to measurements of target species, low-uncertainty spectroscopic parameters are essential for increasingly precise and accurate greenhouse gas measurements. However, laboratory measurements and atmospheric retrievals of this O<sub>2</sub> band typically neglect the line-shape effects caused by collisions with argon (Ar), which comprises 0.934 % by volume of the Earth’s atmosphere. To quantify the contribution of Ar to O<sub>2</sub> A-band air-broadening line-shape parameters, we measured pressure broadening and shifting parameters for ten high <em>J</em> lines in the P-branch of this band. These data were acquired in the laboratory over a range of pressures and nitrogen (N<sub>2</sub>), O<sub>2</sub>, and Ar amount fractions using cavity ring-down spectroscopy. Respective line-shape parameters for these collisional partners were determined with a multi-spectrum fitting algorithm. These results were combined with literature data to provide an empirical model for the rotational dependencies of the broadening and shifting parameters by each collisional partner. Incorporating these results into analyses of atmospheric column-integrated solar absorption spectra in the O<sub>2</sub> A-band shows that the neglect of Ar can lead to a small but potentially relevant systematic bias in surface pressure retrievals and a slight increase in the fit residuals of atmospheric spectra.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109480"},"PeriodicalIF":2.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873949","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
Computation of K-shell X-ray Fluorescence Cross Section for photons ranging from 5.46keV to 123.6keV using three-dimensional semi-empirical formulae
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-16 DOI: 10.1016/j.jqsrt.2025.109479
K. Amari , A. Kahoul , J.M. Sampaio , S. Daoudi , J.P. Marques , F. Parente , A. Hamidani , S. Croft , A. Favalli , Y. Kasri , A. Zidi , B. Berkani
In this work, we propose a novel three-dimensional semi-empirical formula for the estimation of K-shell X-ray fluorescence cross sections for a wide range of elements 16Z92 based on the database of the experimental values published between 1985 and 2023 for photons spanning from 5.46 to 123.6 keV (over 3300 data). This approach employs an analytical dependent on the atomic number Z and the energy E. Subsequently, the ratio SW=(σKiExp)/(σKiW) are fitted using a three-dimension polynomial function, in terms of the atomic number Z and energy E. The cross-sections were described as the product of two functions, the first is a polynomial that represents the weighted mean of cross-sections values across different conditions and the second function provides additional fitting to the cross-section based on atomic numbers Z and energy E. The cross-sections expressed as function of these two variables show reasonable agreement with the experimental values.
{"title":"Computation of K-shell X-ray Fluorescence Cross Section for photons ranging from 5.46keV to 123.6keV using three-dimensional semi-empirical formulae","authors":"K. Amari ,&nbsp;A. Kahoul ,&nbsp;J.M. Sampaio ,&nbsp;S. Daoudi ,&nbsp;J.P. Marques ,&nbsp;F. Parente ,&nbsp;A. Hamidani ,&nbsp;S. Croft ,&nbsp;A. Favalli ,&nbsp;Y. Kasri ,&nbsp;A. Zidi ,&nbsp;B. Berkani","doi":"10.1016/j.jqsrt.2025.109479","DOIUrl":"10.1016/j.jqsrt.2025.109479","url":null,"abstract":"<div><div>In this work, we propose a novel three-dimensional semi-empirical formula for the estimation of K-shell X-ray fluorescence cross sections for a wide range of elements <span><math><mrow><mn>16</mn><mo>≤</mo><mi>Z</mi><mo>≤</mo><mn>92</mn></mrow></math></span> based on the database of the experimental values published between 1985 and 2023 for photons spanning from 5.46 to 123.6 keV (over 3300 data). This approach employs an analytical dependent on the atomic number Z and the energy E. Subsequently, the ratio <span><math><mrow><msub><mi>S</mi><mi>W</mi></msub><mo>=</mo><mrow><mo>(</mo><msub><mi>σ</mi><mrow><mi>K</mi><mi>i</mi><mo>−</mo><mi>E</mi><mi>x</mi><mi>p</mi></mrow></msub><mo>)</mo></mrow><mo>/</mo><mrow><mo>(</mo><msub><mi>σ</mi><mrow><mi>K</mi><mi>i</mi><mo>−</mo><mi>W</mi></mrow></msub><mo>)</mo></mrow></mrow></math></span> are fitted using a three-dimension polynomial function, in terms of the atomic number Z and energy E. The cross-sections were described as the product of two functions, the first is a polynomial that represents the weighted mean of cross-sections values across different conditions and the second function provides additional fitting to the cross-section based on atomic numbers Z and energy E. The cross-sections expressed as function of these two variables show reasonable agreement with the experimental values.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109479"},"PeriodicalIF":2.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143863349","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
Surface-integral-equation solution for solid particles with wavelength-scale surface roughness 具有波长尺度表面粗糙度的固体颗粒的表面积分方程解决方案
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-12 DOI: 10.1016/j.jqsrt.2025.109467
Johannes Markkanen
A Surface Integral Equation (SIE) method has been implemented to analyze light scattering by arbitrarily shaped solid dielectric particles. Specifically, the Poggio–Miller–Chang–Harrington–Wu–Tsai formulation is discretized using the Galerkin method, employing Rao–Wilton–Glisson basis functions. The numerical solution is further accelerated through the application of the high-frequency Multilevel Fast Multipole Algorithm (MLFMA). This MLFMA-accelerated SIE solution demonstrates efficiency for homogeneous particles with moderately rough surfaces, even in the absence of advanced preconditioning techniques and broadband MLFMA. Notably, as the number of unknowns scales with the surface area, the SIE solution offers a distinct advantage over traditional volumetric methods, such as the discrete-dipole approximation and finite-element methods, where the number of unknowns scales with the volume of the scatterer. The SIE method is employed to investigate light scattering by homogeneous particles with rough surfaces, and the results are compared to the geometric optics approximation. It is demonstrated that the geometric optics approximation yields poor accuracy for particles with self-affine surface roughness.
{"title":"Surface-integral-equation solution for solid particles with wavelength-scale surface roughness","authors":"Johannes Markkanen","doi":"10.1016/j.jqsrt.2025.109467","DOIUrl":"10.1016/j.jqsrt.2025.109467","url":null,"abstract":"<div><div>A Surface Integral Equation (SIE) method has been implemented to analyze light scattering by arbitrarily shaped solid dielectric particles. Specifically, the Poggio–Miller–Chang–Harrington–Wu–Tsai formulation is discretized using the Galerkin method, employing Rao–Wilton–Glisson basis functions. The numerical solution is further accelerated through the application of the high-frequency Multilevel Fast Multipole Algorithm (MLFMA). This MLFMA-accelerated SIE solution demonstrates efficiency for homogeneous particles with moderately rough surfaces, even in the absence of advanced preconditioning techniques and broadband MLFMA. Notably, as the number of unknowns scales with the surface area, the SIE solution offers a distinct advantage over traditional volumetric methods, such as the discrete-dipole approximation and finite-element methods, where the number of unknowns scales with the volume of the scatterer. The SIE method is employed to investigate light scattering by homogeneous particles with rough surfaces, and the results are compared to the geometric optics approximation. It is demonstrated that the geometric optics approximation yields poor accuracy for particles with self-affine surface roughness.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"341 ","pages":"Article 109467"},"PeriodicalIF":2.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143832559","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
Effect of charged sand grains in strong sandstorms on microwave radar range
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-09 DOI: 10.1016/j.jqsrt.2025.109468
Qiang Ma, Yue Xi, Li Xie
In this paper, the range of low-frequency microwave radar going through sand storms is numerically investigated with considering the attenuation and backscattering of charged sand grains along the link. It was found that strong sandstorms can reduce the range of microwave radar, which is reduced by < 5 % for radars at the L and S bands when the visibility is larger than 50 m; while with the visibility of 10 m, the radar range at the L(1.215G Hz), S(3 GHz), and X(10 GHz) bands is reduced by 27.69 %, 31.90 % and 89.69 %. The charges carried by sand grains increase the reduction. Due to the scattering of radar waves by sand grains along the link, the signal-to-noise ratio (SNR) will decrease with the radar detection distance. Near the radar system, SNR decreases rapidly due to the strong attenuation of sand storms, which will cause a detection blind zone near the radar systems, which is related to the visibility, the RCS, and radar frequency. Charges carried on sand grains reduce the SNR to expand the blind zone in sandstorms. Given the target, it is necessary to increase the radar frequency or reduce the minimum detectable SNR of a radar system to avoid the detection blind zone near the radar.
{"title":"Effect of charged sand grains in strong sandstorms on microwave radar range","authors":"Qiang Ma,&nbsp;Yue Xi,&nbsp;Li Xie","doi":"10.1016/j.jqsrt.2025.109468","DOIUrl":"10.1016/j.jqsrt.2025.109468","url":null,"abstract":"<div><div>In this paper, the range of low-frequency microwave radar going through sand storms is numerically investigated with considering the attenuation and backscattering of charged sand grains along the link. It was found that strong sandstorms can reduce the range of microwave radar, which is reduced by &lt; 5 % for radars at the L and S bands when the visibility is larger than 50 m; while with the visibility of 10 m, the radar range at the L(1.215G Hz), S(3 GHz), and X(10 GHz) bands is reduced by 27.69 %, 31.90 % and 89.69 %. The charges carried by sand grains increase the reduction. Due to the scattering of radar waves by sand grains along the link, the signal-to-noise ratio (SNR) will decrease with the radar detection distance. Near the radar system, SNR decreases rapidly due to the strong attenuation of sand storms, which will cause a detection blind zone near the radar systems, which is related to the visibility, the RCS, and radar frequency. Charges carried on sand grains reduce the SNR to expand the blind zone in sandstorms. Given the target, it is necessary to increase the radar frequency or reduce the minimum detectable SNR of a radar system to avoid the detection blind zone near the radar.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"341 ","pages":"Article 109468"},"PeriodicalIF":2.3,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143839028","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
Line strength analysis of the 12CD4 infrared spectra in the pentad region
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-07 DOI: 10.1016/j.jqsrt.2025.109453
O.N. Ulenikov , O.V. Gromova , E.S. Bekhtereva , N.I. Nikolaeva , X. Guan , C. Sydow , S. Bauerecker
High accurate ro-vibrational spectra of 12CD4 were measured in the pentad region with a Bruker IFS125 HR Fourier transform infrared (IR) spectrometer at an optical resolution of 0.003 cm−1 and different pressures and optical path-lengths. The analysis of 1264 experimental absolute transition strengths belonging to all nine ro-vibrational sub-bands of the 12CD4 pentad was performed using the Voigt profile to simulate the measured line shape and to determine experimental line intensities. A set of 10 parameters was obtained from the weighted fit analysis of experimental data in the frame of the model of an effective dipole moment operator of the 12CD4 pentad. The obtained set of 10 effective dipole moment parameters reproduces the initial 1264 absolute transition strengths with the drms=4.52%. A line list of the studied experimental ro-vibrational transitions up to J25 is presented in the Supplementary data to this paper.
{"title":"Line strength analysis of the 12CD4 infrared spectra in the pentad region","authors":"O.N. Ulenikov ,&nbsp;O.V. Gromova ,&nbsp;E.S. Bekhtereva ,&nbsp;N.I. Nikolaeva ,&nbsp;X. Guan ,&nbsp;C. Sydow ,&nbsp;S. Bauerecker","doi":"10.1016/j.jqsrt.2025.109453","DOIUrl":"10.1016/j.jqsrt.2025.109453","url":null,"abstract":"<div><div>High accurate ro-vibrational spectra 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> were measured in the pentad region with a Bruker IFS125 HR Fourier transform infrared (IR) spectrometer at an optical resolution of 0.003 cm<sup>−1</sup> and different pressures and optical path-lengths. The analysis of 1264 experimental absolute transition strengths belonging to all nine ro-vibrational sub-bands 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> pentad was performed using the Voigt profile to simulate the measured line shape and to determine experimental line intensities. A set of 10 parameters was obtained from the weighted fit analysis of experimental data in the frame of the model of an effective dipole moment operator 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> pentad. The obtained set of 10 effective dipole moment parameters reproduces the initial 1264 absolute transition strengths with the d<span><math><mrow><msub><mrow></mrow><mrow><mtext>rms</mtext></mrow></msub><mo>=</mo><mn>4</mn><mo>.</mo><mn>52</mn><mtext>%</mtext></mrow></math></span>. A line list of the studied experimental ro-vibrational transitions up to <span><math><mrow><mi>J</mi><mo>≤</mo><mn>25</mn></mrow></math></span> is presented in the Supplementary data to this paper.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"341 ","pages":"Article 109453"},"PeriodicalIF":2.3,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143799759","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
Erratum: Absorption cross sections of n-butane, n-pentane, cyclopentane and cyclohexane
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-05 DOI: 10.1016/j.jqsrt.2025.109455
Jason J. Sorensen , Peter F. Bernath , Ryan M. Johnson , Randika Dodangodage , W. Doug Cameron , Keith LaBelle
{"title":"Erratum: Absorption cross sections of n-butane, n-pentane, cyclopentane and cyclohexane","authors":"Jason J. Sorensen ,&nbsp;Peter F. Bernath ,&nbsp;Ryan M. Johnson ,&nbsp;Randika Dodangodage ,&nbsp;W. Doug Cameron ,&nbsp;Keith LaBelle","doi":"10.1016/j.jqsrt.2025.109455","DOIUrl":"10.1016/j.jqsrt.2025.109455","url":null,"abstract":"","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"341 ","pages":"Article 109455"},"PeriodicalIF":2.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143823433","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
Preface electromagnetic and light scattering XX. Topical issue
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-05 DOI: 10.1016/j.jqsrt.2025.109465
Olga Muñoz, Elisa Frattin, Julia Martikainen
{"title":"Preface electromagnetic and light scattering XX. Topical issue","authors":"Olga Muñoz,&nbsp;Elisa Frattin,&nbsp;Julia Martikainen","doi":"10.1016/j.jqsrt.2025.109465","DOIUrl":"10.1016/j.jqsrt.2025.109465","url":null,"abstract":"","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"341 ","pages":"Article 109465"},"PeriodicalIF":2.3,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143842921","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
Near- and mid-infrared spectroscopy of isobutyronitrile and cyanopropyne: absorption cross-sections for quantitative detection in astrophysical objects 异丁腈和氰基丙炔的近红外和中红外光谱:用于天体物理天体定量探测的吸收截面
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-04 DOI: 10.1016/j.jqsrt.2025.109466
D. Jacquemart , B. Tremblay , P. Soulard , L. Krim , J.C. Guillemin , A. Coustenis , T. Encrenaz , P. Lavvas , T.K. Greathouse , R. Giles
Absorption cross-sections at room temperature have been derived for two non-cyclic organic molecules cyanopropyne (CH3C3N) and isobutyronitrile (i-C3H7CN), and have been proposed for the 2024 update of the high-resolution transmission molecular absorption database (HITRAN). The gas phase infrared spectra of pure cyanopropyne and isobutyronitrile have been recorded at room temperature between 160 and 3500 cm-1 (3–60 µm) using an infrared Fourier transform spectrometer. The spectral resolution has been chosen equal to 0.056 cm-1. For the 18–20 µm spectral region an additional resolution equal to 0.01 cm-1 has been used. Among the various absorption bands observed, some of them, as the ν10 band of cyanopropyne around 500 cm-1 (20 µm), are particularly interesting for detecting and quantifying these molecules in astrophysical objects. As a first application, the retrieved absorption cross-sections have been used in a radiative transfer code to simulate observations of Titan's stratosphere acquired using the Texas Echelon Cross Echelle Spectrograph (TEXES at the Infrared Telescope Facility (IRTF, Mauna Kea Observatory). We discuss preliminary results and perspectives, among which estimated upper limits of 3 × 10–9 for cyanopropyne and 3 × 10–7 for isobutyronitrile in Titan's stratosphere.
{"title":"Near- and mid-infrared spectroscopy of isobutyronitrile and cyanopropyne: absorption cross-sections for quantitative detection in astrophysical objects","authors":"D. Jacquemart ,&nbsp;B. Tremblay ,&nbsp;P. Soulard ,&nbsp;L. Krim ,&nbsp;J.C. Guillemin ,&nbsp;A. Coustenis ,&nbsp;T. Encrenaz ,&nbsp;P. Lavvas ,&nbsp;T.K. Greathouse ,&nbsp;R. Giles","doi":"10.1016/j.jqsrt.2025.109466","DOIUrl":"10.1016/j.jqsrt.2025.109466","url":null,"abstract":"<div><div>Absorption cross-sections at room temperature have been derived for two non-cyclic organic molecules cyanopropyne (CH<sub>3</sub>C<sub>3</sub>N) and isobutyronitrile (i-C<sub>3</sub>H<sub>7</sub>CN), and have been proposed for the 2024 update of the <em>hi</em>gh-resolution <em>tran</em>smission molecular absorption database (HITRAN). The gas phase infrared spectra of pure cyanopropyne and isobutyronitrile have been recorded at room temperature between 160 and 3500 cm<sup>-1</sup> (3–60 µm) using an infrared Fourier transform spectrometer. The spectral resolution has been chosen equal to 0.056 cm<sup>-1</sup>. For the 18–20 µm spectral region an additional resolution equal to 0.01 cm<sup>-1</sup> has been used. Among the various absorption bands observed, some of them, as the ν<sub>10</sub> band of cyanopropyne around 500 cm<sup>-1</sup> (20 µm), are particularly interesting for detecting and quantifying these molecules in astrophysical objects. As a first application, the retrieved absorption cross-sections have been used in a radiative transfer code to simulate observations of Titan's stratosphere acquired using the Texas Echelon Cross Echelle Spectrograph (TEXES at the Infrared Telescope Facility (IRTF, Mauna Kea Observatory). We discuss preliminary results and perspectives, among which estimated upper limits of 3 × 10<sup>–9</sup> for cyanopropyne and 3 × 10<sup>–7</sup> for isobutyronitrile in Titan's stratosphere.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"341 ","pages":"Article 109466"},"PeriodicalIF":2.3,"publicationDate":"2025-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817756","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
New relationships relating acoustical and electromagnetic beam shape coefficients
IF 2.3 3区 物理与天体物理 Q2 OPTICS Pub Date : 2025-04-03 DOI: 10.1016/j.jqsrt.2025.109451
Gérard Gouesbet , Jianqi Shen , Leonardo A. Ambrosio
It has been recently demonstrated that the electromagnetic beam shape coefficients gn,Xm (X=TM or TE) which encode the structure of structured light beams may be expressed in terms of scalar, more specifically acoustical, beam shape coefficients. Because the technique used to obtain the relevant expressions relied on the properties of what is known as the finite series method, the aforementioned expressions were different, depending on whether (nm) is even or odd. For a reason discussed in the bulk of the paper, it became obvious that the expressions obtained for different parities of (nm) could be unified. Proceeding to such an unification, the expressions previously published were not only unified, but furthermore simplified, then allowing for an easier and less time-consuming numerical implementation.
{"title":"New relationships relating acoustical and electromagnetic beam shape coefficients","authors":"Gérard Gouesbet ,&nbsp;Jianqi Shen ,&nbsp;Leonardo A. Ambrosio","doi":"10.1016/j.jqsrt.2025.109451","DOIUrl":"10.1016/j.jqsrt.2025.109451","url":null,"abstract":"<div><div>It has been recently demonstrated that the electromagnetic beam shape coefficients <span><math><msubsup><mrow><mi>g</mi></mrow><mrow><mi>n</mi><mo>,</mo><mi>X</mi></mrow><mrow><mi>m</mi></mrow></msubsup></math></span> (<span><math><mrow><mi>X</mi><mo>=</mo><mi>T</mi><mi>M</mi></mrow></math></span> or <span><math><mrow><mi>T</mi><mi>E</mi></mrow></math></span>) which encode the structure of structured light beams may be expressed in terms of scalar, more specifically acoustical, beam shape coefficients. Because the technique used to obtain the relevant expressions relied on the properties of what is known as the finite series method, the aforementioned expressions were different, depending on whether <span><math><mrow><mo>(</mo><mi>n</mi><mo>−</mo><mi>m</mi><mo>)</mo></mrow></math></span> is even or odd. For a reason discussed in the bulk of the paper, it became obvious that the expressions obtained for different parities of <span><math><mrow><mo>(</mo><mi>n</mi><mo>−</mo><mi>m</mi><mo>)</mo></mrow></math></span> could be unified. Proceeding to such an unification, the expressions previously published were not only unified, but furthermore simplified, then allowing for an easier and less time-consuming numerical implementation.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"340 ","pages":"Article 109451"},"PeriodicalIF":2.3,"publicationDate":"2025-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768012","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
期刊
Journal of Quantitative Spectroscopy & Radiative Transfer
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