Journal of Quantitative Spectroscopy & Radiative Transfer最新文献

{"title":"On the precise determination of spectroscopic parameters and vibrational energy structure of MSiH4 (M= 28, 29, 30) silane up to 9000 cm−1","authors":"O.N. Ulenikov ,&nbsp;E.S. Bekhtereva ,&nbsp;O.V. Gromova ,&nbsp;P.A. Glushkov ,&nbsp;S. Bauerecker","doi":"10.1016/j.jqsrt.2025.109486","DOIUrl":"10.1016/j.jqsrt.2025.109486","url":null,"abstract":"<div><div>An important problem for numerous applications in physics and chemistry is the precise quantitative determination of spectroscopic parameters of the <span><math><msup><mrow></mrow><mrow><mi>M</mi></mrow></msup></math></span>SiH<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> (<span><math><mrow><mi>M</mi><mo>=</mo></mrow></math></span> 28, 29, 30) molecules which is solved on the basis of high accurate experimental data and of sets of symmetrized vibrational functions and tetrahedral splitting parameters for the XY<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> (T<span><math><msub><mrow></mrow><mrow><mi>d</mi></mrow></msub></math></span> symmetry) molecules recently derived in analytical form (Ulenikov et al., 2023, 2024). On that basis, vibrational energy spectra of three isotopologues of silane are predicted up to 9000 cm⁻¹ (for all polyads up to the polyad number <span><math><mrow><mi>N</mi><mo>=</mo><mn>4</mn></mrow></math></span>).</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109486"},"PeriodicalIF":2.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143934950","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}

{"title":"A numerically stable comoving frame solver for line radiative transfer","authors":"T. Ceulemans,&nbsp;F. De Ceuster,&nbsp;L. Decin","doi":"10.1016/j.jqsrt.2025.109470","DOIUrl":"10.1016/j.jqsrt.2025.109470","url":null,"abstract":"<div><div>Radiative transfer is essential in astronomy, both for interpreting observations and simulating various astrophysical phenomena. However, self-consistent line radiative transfer is computationally expensive, especially in 3D. To reduce the computational cost when utilizing a discrete angular discretization, we use a comoving frame interpretation of the radiative transfer equation. The main innovation of this paper lies in the novel stabilization method for the resulting numerical discretization. The stabilization method is able to reduce spurious oscillatory behavior in the computed intensities, at the expense of extra boundary conditions which need to be enforced. We also implement an adaptive angular discretization for the ray-tracing implementation, in order to efficiently and accurately calculate the radiation field. Finally, we apply this new numerical method to compute NLTE line radiative transfer on a hydrodynamics model, showcasing its potential improvement in computation efficiency.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109470"},"PeriodicalIF":2.3,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143932681","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}

{"title":"Improved spectroscopic parameters and rotational energy structure of the ground vibrational state of AsH3","authors":"O.N. Ulenikov ,&nbsp;E.S. Bekhtereva ,&nbsp;O.V. Gromova ,&nbsp;S.S. Sidko ,&nbsp;C. Sydow ,&nbsp;S. Bauerecker","doi":"10.1016/j.jqsrt.2025.109496","DOIUrl":"10.1016/j.jqsrt.2025.109496","url":null,"abstract":"<div><div>The spectroscopic rotational, centrifugal distortion and splitting parameters as well as the rotational structure of the ground vibrational state of the AsH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> molecule are improved considerably in comparison with the analogous information known in the literature by new precise infrared FTIR experimental data and an improved effective Hamiltonian for a symmetric vibrational state of the C<span><math><msub><mrow></mrow><mrow><mn>3</mn><mi>v</mi></mrow></msub></math></span> symmetry molecule. Compared with the corresponding results from previous studies, the results obtained in this study reproduce the original experimental parameters with more than ten times higher accuracy.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109496"},"PeriodicalIF":2.3,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143927754","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}

{"title":"Quantum Stark widths of N IV-V and O IV spectral lines","authors":"R. Aloui ,&nbsp;H. Elabidi ,&nbsp;N. Christensen ,&nbsp;S. Sahal-Bréchot ,&nbsp;M.S. Dimitrijević","doi":"10.1016/j.jqsrt.2025.109505","DOIUrl":"10.1016/j.jqsrt.2025.109505","url":null,"abstract":"<div><div>In this paper, we report new quantum Full Widths at Half Maximum (FWHM) intensities for 24 spectral lines corresponding to various nitrogen and oxygen ions, including 13 N IV, 4 N V and 7 O IV lines. The majority of the spectral lines examined were recently identified in the CASPEC and UVES spectra of the O(He) star JL9, which is a hot hydrogen-deficient pre-white dwarf (pre-WD). These recent findings motivate us to compute their Stark widths in order to address the gaps in the STARK-B database. Part of the present quantum results are compared to the available theoretical and experimental data. Our quantum method, which was developed years ago and has consistently yielded reliable results compared to other approaches, can serve as a valuable tool to clarify the discrepancies observed for certain spectral lines. Additionally, the results obtained can be applied to determine elemental abundances, calculate stellar opacity, interpret and model stellar spectra, analyze observed spectra in such stars, estimate radiative transfer through stellar plasmas, and more. A portion of the current results will also be incorporated into the STARK-B database of Stark broadening parameters. Prior to evaluating the Stark widths, two computational steps were performed: first, the atomic structure was calculated, followed by the electron–ion collision calculations. We present our results for these spectral lines at various temperatures and densities.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109505"},"PeriodicalIF":2.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924738","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}

{"title":"Line shape parameters of self-broadened CO transitions in the (3-0) overtone band","authors":"Q. Huang ,&nbsp;J. Wang ,&nbsp;J.-K. Li ,&nbsp;Z.-L. Nie ,&nbsp;A.-W. Liu ,&nbsp;Y. Tan ,&nbsp;S.-M. Hu","doi":"10.1016/j.jqsrt.2025.109483","DOIUrl":"10.1016/j.jqsrt.2025.109483","url":null,"abstract":"<div><div>This study employs laser-locked cavity ring-down spectroscopy to investigate 15 weak ¹²C¹⁶O transitions in the near-infrared, corresponding to the P and R branches of the (3-0) band with rotational quantum numbers <span><math><mi>J</mi></math></span> ranging from 25 to 35. Most spectra were recorded at low pressures (below 1333 Pa), where Doppler broadening dominates, and collision broadening is mainly driven by speed-dependent interactions. This environment enables precise determination of collisional line shape parameters. The Padé approximation and polynomial fit were used to estimate speed-dependent Voigt (SDV) broadening parameters, extending the data to higher rotational quantum numbers. Accurate self-broadening parameters for CO were obtained, which are essential for studying pressure broadening by other atmospheric gases. These results will support high-precision radiative transfer models for Earth’s atmosphere in this spectral region.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109483"},"PeriodicalIF":2.3,"publicationDate":"2025-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931742","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}

{"title":"Frequency redistribution and step-size distribution of light scattered by atomic vapor: Applications to Lévy flight random walk","authors":"I.C. Nunes ,&nbsp;M.O. Araújo ,&nbsp;J.P. Lopez ,&nbsp;T. Passerat de Silans","doi":"10.1016/j.jqsrt.2025.109481","DOIUrl":"10.1016/j.jqsrt.2025.109481","url":null,"abstract":"<div><div>The propagation of light that undergoes multiple-scattering by resonant atomic vapor can be described as a Lévy flight. Lévy flight is a random walk with heavy tailed step-size (r) distribution, decaying asymptotically as <span><math><mrow><mi>P</mi><mrow><mo>(</mo><mi>r</mi><mo>)</mo></mrow><mo>∼</mo><msup><mrow><mi>r</mi></mrow><mrow><mo>−</mo><mn>1</mn><mo>−</mo><mi>α</mi></mrow></msup></mrow></math></span>, with <span><math><mrow><mi>α</mi><mo>&lt;</mo><mn>2</mn></mrow></math></span>. The large steps, typical of Lévy flights, have its origins in frequency redistribution of the light scattered by the vapor. We calculate the frequency redistribution function and the step-size distribution for light diffusion in atomic vapor. From the step-size distribution we extract a Lévy parameter <span><math><mi>α</mi></math></span> that depends on the step’s size. We investigate how the frequency redistribution function and step-size distribution are influenced by the finite size of the vapor and the many-level structure typical for alkali vapors. Finite size of the vapor introduces cutoff on the light scattered spectrum and thus in the size of steps. Multi-level structure introduces oscillations in <span><math><mrow><mi>P</mi><mrow><mo>(</mo><mi>r</mi><mo>)</mo></mrow></mrow></math></span> slope. Both effects might have an impact on measurables related to the Lévy flight random walk.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109481"},"PeriodicalIF":2.3,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143927755","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}

{"title":"MARVEL analysis of high-resolution rovibrational spectra of 17O13C18O and 17O13C17O","authors":"Ala’a A.A. Azzam ,&nbsp;Joud M.A. AlAlawin ,&nbsp;Jonathan Tennyson ,&nbsp;Tibor Furtenbacher ,&nbsp;Attila G. Császár","doi":"10.1016/j.jqsrt.2025.109485","DOIUrl":"10.1016/j.jqsrt.2025.109485","url":null,"abstract":"<div><div>Spectroscopic networks, based on rovibrational line-center measurements found in 10/5 literature sources, are presented for the triply substituted carbon dioxide isotopologues <span><math><mrow><msup><mrow></mrow><mrow><mn>17</mn></mrow></msup><msup><mrow><mi>O</mi></mrow><mrow><mn>13</mn></mrow></msup><msup><mrow><mi>C</mi></mrow><mrow><mn>18</mn></mrow></msup><mi>O</mi></mrow></math></span>/<span><math><mrow><msup><mrow></mrow><mrow><mn>17</mn></mrow></msup><msup><mrow><mi>O</mi></mrow><mrow><mn>13</mn></mrow></msup><msup><mrow><mi>C</mi></mrow><mrow><mn>17</mn></mrow></msup><mi>O</mi></mrow></math></span> (738/737, according to a well-established shorthand notation followed in this study). For 738/737, the spectroscopic networks contain 2058(1488)/1831(1349) measured(unique) transitions, belonging to 25/22 vibrational bands. The transitions collected for 738 and 737 span the wavenumber regions <span><math><mrow><mn>623</mn><mo>−</mo><mn>7888</mn></mrow></math></span> and <span><math><mrow><mn>624</mn><mo>−</mo><mn>6739</mn><mspace></mspace><msup><mrow><mi>cm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>, respectively. These spectroscopic networks determine 945 and 877 empirical rovibrational energy levels for 738 and 737, respectively, extracted with the help of the MARVEL (Measured Active Rotational–Vibrational Energy Levels) protocol and code. The energy levels of 738/737 span the range of <span><math><mrow><mn>0</mn><mo>−</mo><mn>8762</mn><mo>/</mo><mn>0</mn><mo>−</mo><mn>7201</mn><mspace></mspace><mi>h</mi><mi>c</mi><mspace></mspace><msup><mrow><mi>cm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span> and the polyads from 0 to 11 for 738 and from 0 to 10 for 737. A detailed comparison of the empirical rovibrational energy levels of this study with their counterparts in two published databases, CDSD-296, and Ames-2021, shows very good overall agreement.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109485"},"PeriodicalIF":2.3,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931741","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}

{"title":"Temperature and H2O concentration detection in axisymmetric combustion spaces using spontaneous emission and absorption combined signals","authors":"Ningjing Zhu,&nbsp;Yong Cheng,&nbsp;Zhe Wang,&nbsp;Liangying Yu,&nbsp;Zhifeng Huang","doi":"10.1016/j.jqsrt.2025.109503","DOIUrl":"10.1016/j.jqsrt.2025.109503","url":null,"abstract":"<div><div>Combustion temperature and gas concentration are important parameters for understanding combustion status. Two types of signals including spontaneous emission and absorption signals are usually used for combustion temperature and gas concentration measurement. In this work, a combined method utilizing both spontaneous emission and absorption signals is proposed for combustion detection. The integrated spectral band ratio (ISBR) method based on spontaneous emission signals is first applied to reconstruct the temperature field. Then, with the known combustion temperature, the absorption tomography (AT) method using absorption signals is employed to reconstruct the gas concentration field. Several factors including absorption path layout and number, scanning band number, which influence the accuracy of the combined method are investigated and optimized. Then, the combined method is applied to reconstruct two-dimensional temperature and gas concentration fields of axisymmetric combustion spaces. Results show that the combined method retains the advantage of the ISBR method with high accuracy of temperature measurement, while significantly improving gas concentration measurement accuracy compared to the ISBR method. Additionally, the combined method offers clear advantages over the AT method in terms of simpler apparatus.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109503"},"PeriodicalIF":2.3,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143924027","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}

{"title":"Accurate N2O IR line lists with consistent empirical line positions: ABG-IMRHT and Ames-2000K","authors":"Xinchuan Huang (黄新川) ,&nbsp;Sergey A. Tashkun ,&nbsp;David W. Schwenke","doi":"10.1016/j.jqsrt.2025.109502","DOIUrl":"10.1016/j.jqsrt.2025.109502","url":null,"abstract":"<div><div>We report the second generation of Ames N₂O IR line lists, ABG-IMRHT for room-temperature and Ames-2000K for high temperature applications. The ABG-IMRHT line list utilized a new potential energy surface (PES), B1b, refined from a refit of Schröder’s Comp I PES [10.1515/zpch-2015–0622] with σ_rms = 0.006 cm^-1 for all reliable ¹⁴N₂¹⁶O levels in HITRAN2020 [10.1016/j.jqsrt.2021.107949], and a new dipole moment surface (DMS) G10K carrying fitting σ_rms = 6.1 × 10^–7 au up to 10,000 cm^-1. Compared to the previous Ames-296K line list, the PES and DMS upgrades have significantly reduced the line position deviations (δ) and relative intensity deviations (δ %), and maintained consistent accuracy across isotopologues. The line positions of the new ABG (<strong>A</strong>mes <strong>B</strong>1b + <strong>G</strong>10K) line lists including 12 stable N₂O isotopolouges are enhanced by ∼100,000 global EH model based ¹⁴N₂¹⁶O levels from NOSL-296, and empirical levels determined from <strong>I</strong>AO, <strong>M</strong>ARVEL, <strong>R</strong>ITZ, <strong>H</strong>ITRAN, and JPL(<strong>T</strong>oth) datasets, hence denoted ABG-<strong>IMRHT.</strong> Simple 0^th-2^nd order corrections are determined for E_NOSL of about 20 vibrational states above 10,000 cm^-1, based on E_NOSL, E_RITZ, and E_MARVEL comparison. Uncertainty estimates are given for upper and lower state energies (<em>E</em>' and <em>E</em>\"), line positions, and IR intensities. The Ames-2000K line list contains 3.4 billion IR transitions covering the 0–15,000 cm^-1 range with <em>J</em>_max=210 and <em>E</em>'/<em>E</em>\"=0.125 Hartree (above the PES minimum) for ¹⁴N₂¹⁶O. It combines strengths of three components: “Ames-1″ computed using Ames-1 PES and a weighted DMS “G2d” for 12 isotopologues, “B1b” for ¹⁴N₂¹⁶O computed using B1b PES and G10K DMS with <em>E</em>' &lt; 16,000 cm^-1; and ABG-IMRHT line list. Comparison with HITEMP [10.1016/j.jqsrt.2019.04.040] and UCL TYM (ExoMol) [10.1093/mnras/stae2201] line lists are presented and discussed at <em>T</em> &gt; 1000 K. This study represents a higher level of experiment-model-theory synergy, and a “block” approach for hot IR line list construction. The line lists and related datafiles are available online [<span><span>10.5281/zenodo.14174306</span><svg><path></path></svg></span>].</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"343 ","pages":"Article 109502"},"PeriodicalIF":2.3,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143931845","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}

{"title":"MCSpectra*: An online tool for line-by-line spectral simulations with uncertainty quantification","authors":"Ihsan Farouki,&nbsp;Bassam Dally,&nbsp;Aamir Farooq","doi":"10.1016/j.jqsrt.2025.109500","DOIUrl":"10.1016/j.jqsrt.2025.109500","url":null,"abstract":"<div><div>Line-by-line databases such as HITRAN enable the simulation of high-resolution molecular absorbance and emission spectra, which are indispensable for the development and application of spectroscopic diagnostics. Multiple tools reported in the literature have been built to assist with calculating absorbance and emission spectra based on line-by-line data. However, the available tools lack the essential function of propagating the uncertainty in line parameters into simulated spectra. This work presents MCSpectra: an online tool which aims at addressing this critical shortcoming. The main highlight of the presented tool is the implementation of the Monte Carlo method to estimate uncertainties in simulated spectra. Line parameter uncertainties reported in the HITRAN database and/or uncertainties in experimental conditions are propagated by simulating a large number of spectra each corresponding to a set of randomly sampled spectral parameters. In addition, MCSpectra introduces a few unique features not offered by previous tools, such as manual control of line parameters which enables the user to selectively over-ride HITRAN database parameters. The utility of this new tool to the community is showcased by presenting and interpreting representative simulated spectra. The results emphasize that the uncertainties associated with simulated absorbance and emission spectra vary considerably depending on the species, wavelength range, temperature and pressure.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"342 ","pages":"Article 109500"},"PeriodicalIF":2.3,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143901899","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}