Journal of Quantitative Spectroscopy & Radiative Transfer最新文献

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Mid-infrared high-resolution dual-comb spectroscopy: Line shape parameters of CO2-broadened transitions in the ν4 band of methane 中红外高分辨率双梳光谱:甲烷ν4波段co2展宽跃迁的线形参数
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-26 DOI: 10.1016/j.jqsrt.2025.109501
Jean Clément, Bastien Vispoel, Olivier Browet, Muriel Lepère
{"title":"Mid-infrared high-resolution dual-comb spectroscopy: Line shape parameters of CO2-broadened transitions in the ν4 band of methane","authors":"Jean Clément,&nbsp;Bastien Vispoel,&nbsp;Olivier Browet,&nbsp;Muriel Lepère","doi":"10.1016/j.jqsrt.2025.109501","DOIUrl":"10.1016/j.jqsrt.2025.109501","url":null,"abstract":"<div><div>Using a high-resolution dual-comb spectrometer based on quantum cascade lasers, we have measured line shape parameters of CH<sub>4</sub> transitions broadened by CO<sub>2</sub> in the ν<sub>4</sub> vibrational band. 8 spectra were recorded at room temperature for total pressures ranging from 25 mbar to 700 mbar. The line shape parameters were determined by fitting 4 different theoretical profiles to the experimental methane line shapes using a multi-spectrum fitting technique. The Voigt, Nelkin-Ghatak, and speed-dependent Voigt profiles were used for isolated lines, and a Voigt within Rosenkranz’s first-order approximation model to consider the line-mixing effects. To our knowledge, broadening speed dependence and 1<sup>st</sup> order line-mixing effect were determined for the first time for CO<sub>2</sub>-broadened lines located in the ν<sub>4</sub> band of methane.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109501"},"PeriodicalIF":2.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899674","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
Experimental and theoretical study of line shape parameters for nitrous oxide absorption lines diluted in nitrogen 氮稀释氧化亚氮吸收线线形参数的实验与理论研究
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-25 DOI: 10.1016/j.jqsrt.2025.109498
B. Vispoel , R.R. Gamache , M. Lepère
{"title":"Experimental and theoretical study of line shape parameters for nitrous oxide absorption lines diluted in nitrogen","authors":"B. Vispoel ,&nbsp;R.R. Gamache ,&nbsp;M. Lepère","doi":"10.1016/j.jqsrt.2025.109498","DOIUrl":"10.1016/j.jqsrt.2025.109498","url":null,"abstract":"<div><div>This paper reports on an experimental and theoretical study of line shape parameters for ν<sub>1</sub>-band nitrous oxide lines diluted in a bath of nitrogen. The measurements were performed at room temperature using a high-resolution mid-infrared dual-comb spectrometer. The collisional broadening coefficient and its speed-dependence were determined by adjusting the Voigt and speed-dependent Voigt profiles to the experimental absorption coefficients. The N<sub>2</sub>-broadening coefficients are in good agreement with literature data and their speed-dependence reasonably reproduces the few experimental data available. Using the present measurements and literature data, the intermolecular potential was determined in the framework of the Complex Robert-Bonamy-Ma formalism. The calculated half-width reproduces the experimental data very well with a nearly zero average percent difference and a root mean square deviation of 1.3 %. The theoretical results are in very good agreement with experimental literature data.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109498"},"PeriodicalIF":2.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899688","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
High resolution spectroscopic analysis of the v2 = 1 and v4a = 1 states of 14ND2H 14ND2H的v2 = 1和v4a = 1态的高分辨光谱分析
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-25 DOI: 10.1016/j.jqsrt.2025.109497
Filippo Tamassia, Gianfranco Di Lonardo, Luciano Fusina, Elisabetta Canè
{"title":"High resolution spectroscopic analysis of the v2 = 1 and v4a = 1 states of 14ND2H","authors":"Filippo Tamassia,&nbsp;Gianfranco Di Lonardo,&nbsp;Luciano Fusina,&nbsp;Elisabetta Canè","doi":"10.1016/j.jqsrt.2025.109497","DOIUrl":"10.1016/j.jqsrt.2025.109497","url":null,"abstract":"<div><div>Transitions of ND<sub>2</sub>H have been detected in the high-resolution spectra of <sup>14</sup>ND<sub>3</sub> recorded in the region 60 − 1515 cm<sup>−1</sup>, using the Bruker IFS 125 Fourier transform spectrometer located at the synchrotron far-infrared beamline, Canadian Light Source. In this study we report on the observation and analysis of transitions to and between the <em>s, a</em> inversion levels of the v<sub>2</sub> = 1 and v<sub>4a</sub> = 1 states for ND<sub>2</sub>H. We assigned to v<sub>2</sub> = 1 (v<sub>4</sub><em><sub>a</sub></em> = 1) 996 (296) rotation-inversion transitions, with <em>J</em> up to 19 (13), and 3578 (1966) vibration-rotation-inversion transitions from the ground state, with <span><math><msup><mi>J</mi><mo>′</mo></msup></math></span> up to 22 (13). The newly assigned transitions, together with those present in the literature, were fitted on the basis of a Watson-type <em>S</em> reduced Hamiltonian using the <em>III<sup>l</sup></em> representation. The model includes terms up to the 10th power of the angular momentum and vibration-rotation interaction terms between the inversion levels. Precise and extended sets of spectroscopic parameters and term values were derived for the <em>s, a</em> v<sub>2</sub> = 1 and v<sub>4</sub><em><sub>a</sub></em> = 1 states as results of least squares weighted fit procedures that reproduce the transition wavenumbers at experimental accuracy.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109497"},"PeriodicalIF":2.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899673","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
Complete set of broadening coefficients and high-order line-shape parameters for N2-broadened CO2 lines, for temperatures ranging from 100 K to 1000 K 温度范围从100k到1000k的n2加宽CO2谱线的全套展宽系数和高阶线形参数
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-25 DOI: 10.1016/j.jqsrt.2025.109499
H. Tran , L. Denis , M. Lepère , B. Vispoel , N.H. Ngo
{"title":"Complete set of broadening coefficients and high-order line-shape parameters for N2-broadened CO2 lines, for temperatures ranging from 100 K to 1000 K","authors":"H. Tran ,&nbsp;L. Denis ,&nbsp;M. Lepère ,&nbsp;B. Vispoel ,&nbsp;N.H. Ngo","doi":"10.1016/j.jqsrt.2025.109499","DOIUrl":"10.1016/j.jqsrt.2025.109499","url":null,"abstract":"<div><div>Broadening coefficients and high-order line-shape parameters, including the speed dependence of the line width, Dicke narrowing and first-order line-mixing parameters, are predicted for N<sub>2</sub>-broadened CO<sub>2</sub> lines over a temperature range from 100 K to 1000 K using requantized molecular dynamics simulations (rCMDS). By employing an intermolecular potential, classical equations of motion, and a requantization procedure, rCMDS enable the calculations of N<sub>2</sub>-broadened CO<sub>2</sub> spectra across a wide temperature range without use of any adjustable parameters. For each considered temperature, line-shape parameters were retrieved from fits of the rCMDS spectra using the Voigt, speed-dependent Voigt, and Hartmann-Tran profiles, with first-order line mixing accounted for. The obtained parameters and their temperature dependences were compared with experimental data at various temperatures showing excellent agreements. We demonstrate that parameters and their temperature dependences obtained at Earth’s atmospheric temperatures cannot be used to deduce with accuracy those at higher temperatures, relevant for studies of exoplanetary atmospheres and combustion media. Comparisons with databases show that several parameters and their temperature dependences need to be updated by incorporating accurate high-temperature data to correctly simulate the absorption spectra of N<sub>2</sub>-broadened CO<sub>2</sub> from low to high temperatures.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109499"},"PeriodicalIF":2.3,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899687","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
A comparative study on scattering properties of aerosols with different aggregation patterns 不同聚集模式气溶胶散射特性的比较研究
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-23 DOI: 10.1016/j.jqsrt.2025.109489
Hanyan Liu , Xingcai Li , Juan Wang , Ning Cheng
{"title":"A comparative study on scattering properties of aerosols with different aggregation patterns","authors":"Hanyan Liu ,&nbsp;Xingcai Li ,&nbsp;Juan Wang ,&nbsp;Ning Cheng","doi":"10.1016/j.jqsrt.2025.109489","DOIUrl":"10.1016/j.jqsrt.2025.109489","url":null,"abstract":"<div><div>Aerosol particles suspended in the atmosphere naturally aggregate to form various morphologies, which significantly impact atmospheric radiation transmission. This paper investigates the impact of particle mixing states on the scattering phase function of chain-like atmospheric aerosol aggregates using the Generalised Multiparticle Mie (GMM) method. The scattering properties of dust aerosol particles arranged in triangular (T-3), L-shaped (L-3), and square (S-4) configurations are compared with their envelope-equivalent spheres. The analysis considers the impacts of individual particle size and incident wavelength. Building upon effective medium theory, this study further investigates the scattering property ratios between T-3 dust aggregates and their envelope-equivalent spheres in urban and rural environments. The results indicate that the difference in particle size within a chain determines the magnitude of scattering phase function. At specific size parameters, T-3 aggregate achieves SSA equivalence with its envelope-equivalent spheres, while L-3 and S-4 morphologies demonstrate optical equivalence, in extinction, scattering, and SSA values with their corresponding equivalent spheres under certain conditions. Size parameter and aggregation morphology significantly influence the phase function ratios between aggregates and their envelope-equivalent spheres. Environmental (urban/rural) influences on the phase function ratio are minimal within size-dependent forward scattering ranges, suggesting that primary particle diameter determines the angular region where environmental effects can be neglected. These findings contribute to understanding the impact of atmospheric aerosol aggregates on radiation transmission and provide theoretical support for the retrieval of atmospheric aerosols.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109489"},"PeriodicalIF":2.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887568","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
Photothermal emissivity of carbon nanotubes coatings for enhanced thermal waste management 碳纳米管涂层的光热发射率增强热废物管理
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-23 DOI: 10.1016/j.jqsrt.2025.109488
Hilario Martines-Arano , Praveen Barmavatu , Abdul Gani Abdul Jameel , Luis Guillermo Carreto-Hernandez , Cecilia Mercado-Zúñiga , Samuel Hevia , José Antonio García-Merino
{"title":"Photothermal emissivity of carbon nanotubes coatings for enhanced thermal waste management","authors":"Hilario Martines-Arano ,&nbsp;Praveen Barmavatu ,&nbsp;Abdul Gani Abdul Jameel ,&nbsp;Luis Guillermo Carreto-Hernandez ,&nbsp;Cecilia Mercado-Zúñiga ,&nbsp;Samuel Hevia ,&nbsp;José Antonio García-Merino","doi":"10.1016/j.jqsrt.2025.109488","DOIUrl":"10.1016/j.jqsrt.2025.109488","url":null,"abstract":"<div><div>High-optical-absorbance coatings are key contributors to the conversion of photons into heat for industrial applications, particularly in thermophotovoltaic (TPV) systems. Carbon nanotubes (CNTs) remain a promising material for these applications due to their exceptional melting point, superior optical absorbance, and efficient thermal emittance properties. Here we present CNTs arrays subjected to an annealing process, evaluating both experimental samples and numerical models based on properties reported in the literature, to proposed as absorb/emitter coatings in a TPV system. The thermal stability of the experimental samples was evaluated using a photo-thermionic emission experiment, which revealed the direct impact of the annealing temperature on their stability. The photothermal transient characteristics were analyzed considering a laser beam to simulate irradiances levels comparable to the solar radiation. The heat equation was employed to predict the behavior of the induced effects associated with optical energy transference. The optical properties of the coatings were analyzed considering differences in the dimensionality of the nanostructures to determine the thermal emittance spectrum. Based on the results of the CNTs coating, we propose a TPV cell designed to hardness thermal radiation and generate electrical power. Under ideal conditions, the proposed TPV system demonstrates efficiency ranging from 7 % to 11 %, at temperatures from 700 K to 1500 K, respectively. The enhanced CNTs coatings were shown to significantly improve photothermal activity and offer a means to manage thermal waste for applications in different industry sectors.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109488"},"PeriodicalIF":2.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143883078","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
High precision measurement of the 3P0 - 3P1 atomic oxygen fine structure splitting at 2.06 THz 3P0 - 3P1原子氧精细结构在2.06 THz下分裂的高精度测量
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-23 DOI: 10.1016/j.jqsrt.2025.109471
B.J. Drouin, D.J. Nemchick, A. Maestrini
{"title":"High precision measurement of the 3P0 - 3P1 atomic oxygen fine structure splitting at 2.06 THz","authors":"B.J. Drouin,&nbsp;D.J. Nemchick,&nbsp;A. Maestrini","doi":"10.1016/j.jqsrt.2025.109471","DOIUrl":"10.1016/j.jqsrt.2025.109471","url":null,"abstract":"<div><div>Observation of the atomic oxygen fine structure line at 2.06 Terahertz from an orbiting limb sounder serves as a compelling platform for the characterization of neutral winds in the lower thermosphere and ionosphere (LTI, <span><math><mo>∼</mo></math></span>110–250 km). The precision of wind measurements retrieved from this prospective instrument class are directly linked to the rest frequency of this targeted transition as determined from laboratory measurements. This effort details recent work at the Jet Propulsion Laboratory to deploy a custom designed transmitter and heterodyne receiver pair optimized for performance at 2.06 THz for use in obtaining high-precision rest frequencies for the oxygen atom <span><math><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup></math></span>P<span><math><msub><mrow></mrow><mrow><mn>0</mn></mrow></msub></math></span> <!--> <!-->-<!--> <span><math><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup></math></span>P<span><math><msub><mrow></mrow><mrow><mn>1</mn></mrow></msub></math></span> atomic fine structure splitting. Oxygen atom (<sup>16</sup>O) is generated by an inductively coupled plasma system with direct absorption measurements obtained by a combined frequency and plasma modulated experimental scheme. Results are discussed in the context of previous laboratory measurements and the impact on prospective neutral wind measurements in the LTI.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109471"},"PeriodicalIF":2.3,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143883073","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
Measurements of infrared absorption cross-sections for 1H-perfluorohexane and perfluoro-2-methyl-2-pentene from 300 to 340 K h -全氟己烷和全氟-2-甲基-2-戊烯在300 ~ 340 K范围内红外吸收截面的测量
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-22 DOI: 10.1016/j.jqsrt.2025.109469
Muhammad Osama Ishtiak , Orfeo Colebatch , Karine Le Bris , Paul J. Godin , Kimberly Strong
{"title":"Measurements of infrared absorption cross-sections for 1H-perfluorohexane and perfluoro-2-methyl-2-pentene from 300 to 340 K","authors":"Muhammad Osama Ishtiak ,&nbsp;Orfeo Colebatch ,&nbsp;Karine Le Bris ,&nbsp;Paul J. Godin ,&nbsp;Kimberly Strong","doi":"10.1016/j.jqsrt.2025.109469","DOIUrl":"10.1016/j.jqsrt.2025.109469","url":null,"abstract":"<div><div>1H-perfluorohexane and perfluoro-2-methyl-2-pentene are polyfluoroalkyl and perfluoroalkyl substances, respectively. Such substances are of general interest due to their ubiquity in industry and adverse health effects. To our knowledge, perfluoro-2-methyl-2-pentene has not been measured before in the infrared, and a single measurement of 1H-perfluorohexane exists. This work provides infrared absorption cross-sections for each molecule between 515 and 4000 cm<sup>−1</sup> at 0.1 cm<sup>−1</sup> resolution from 300 to 340 K to quantify their potential climate impact. Our results can also aid in detecting both molecules during the disposal of heavier per- and polyfluoroalkyl substances. We supplement experimental measurements with density functional theory cross-sections using the DSD-BLYP-D3BJ functional and the def2-TZVPPD basis set. We calculate integrated cross-sections, radiative efficiencies, and global warming potentials from experimental and theoretical cross-sections. Based on experimental data, the 100-year global warming potentials are 3120±410 and 37±9 for 1H-perfluorohexane and perfluoro-2-methyl-pentene, respectively. Our experimental and density functional theory climate metrics are substantially smaller than the theoretical values provided in The Scientific Assessment of Ozone Depletion: 2022.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109469"},"PeriodicalIF":2.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143904181","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
Extensive investigation on spectroscopic properties and predissociation mechanisms of the Se2+ cation 广泛研究了Se2+阳离子的光谱性质和预解离机制
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer 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
{"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
Fortran code for computations of the reflection matrix by a semi-infinite discrete random medium. Calculation examples 计算半无限离散随机介质反射矩阵的Fortran代码。计算例子
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-04-19 DOI: 10.1016/j.jqsrt.2025.109482
Victor P. Tishkovets, Liudmyla A. Berdina
{"title":"Fortran code for computations of the reflection matrix by a semi-infinite discrete random medium. Calculation examples","authors":"Victor P. Tishkovets,&nbsp;Liudmyla A. Berdina","doi":"10.1016/j.jqsrt.2025.109482","DOIUrl":"10.1016/j.jqsrt.2025.109482","url":null,"abstract":"<div><div>A Fortran code for fast computation of the reflection matrix of light for a semi-infinite discrete random medium in the case of oblique incidence of light on the boundary of the medium is described. It is assumed that the medium is homogeneous, isotropic and mirror symmetric and the waves propagating between the scatterers of the medium are spherical. The reflection matrix is the sum of two components, one of which corresponds to the incoherent part and is described by the vector radiative transfer equation. The second component corresponds to the coherent part and is realized in the weak localization effect. The code is designed to numerically solve both the vector radiative transfer equation and the equation for weak localization. Medium scatterers can be of arbitrary shape and composition, but in the general case it is necessary to pre-calculate the expansion coefficients of the scattering matrix by an elementary volume in series of generalized spherical functions, as well as the single scattering albedo and the scattering cross section. Several examples of reflection matrix calculation are given.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109482"},"PeriodicalIF":2.3,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143876997","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
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