Journal of Quantitative Spectroscopy & Radiative Transfer最新文献

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Ab-initio adiabatic investigation of electronic states of the AgLi molecule below the Ag−Li⁺ ionic limit 低于Ag−Li +离子极限的AgLi分子电子态的Ab-Initio绝热研究
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-07-05 DOI: 10.1016/j.jqsrt.2025.109581
Hadir Abdellaoui , Soulef Jellali , Héla Habli
{"title":"Ab-initio adiabatic investigation of electronic states of the AgLi molecule below the Ag−Li⁺ ionic limit","authors":"Hadir Abdellaoui ,&nbsp;Soulef Jellali ,&nbsp;Héla Habli","doi":"10.1016/j.jqsrt.2025.109581","DOIUrl":"10.1016/j.jqsrt.2025.109581","url":null,"abstract":"<div><div>An adiabatic study of the AgLi molecule was performed, with focus on the electronic states 12<sup>1,3</sup>Σ<sup>+</sup> 8<sup>1,3</sup>Π and 2<sup>1,3</sup>Δ below the ionic limit of Ag<sup>−</sup>Li<sup>+</sup>. Using an ab-initio method incorporating non-empirical pseudo-potentials and core polarization potentials, potential energy curves, spectroscopic parameters (<em>R<sub>e</sub></em>, D<sub>e</sub>, T<sub>e</sub>, T<sub>ev</sub>, ω<sub>e</sub>, ω<sub>e</sub>χ<sub>e</sub>, and B<sub>e</sub>), vibrational level spacings, along with transition and permanent electric dipole moments, were determined. The results align closely with previously published data, thereby confirming their accuracy. A particularly noteworthy finding was the identification of an ionic state exhibiting a (−1/R) behavior in the ¹Σ<sup>+</sup> symmetry. Analysis of the permanent dipole moments revealed an ionic character driven by Ag<sup>−</sup>Li<sup>+</sup> charge transfer within the singlet sigma states. This molecule has wide-ranging potential applications in physics and molecular science. The derived parameters could play a key role in future experimental research.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109581"},"PeriodicalIF":2.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144622471","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
Water vapor line broadening and shift coefficients induced by carbon dioxide in the 8600–9000 cm-1 spectral region 8600 ~ 9000 cm-1光谱区二氧化碳引起的水汽谱线展宽系数和位移系数
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-07-05 DOI: 10.1016/j.jqsrt.2025.109577
T.M. Petrova, A.M. Solodov, A.A. Solodov, V.M. Deichuli, N.N. Lavrentieva, A.S. Dudaryonok
{"title":"Water vapor line broadening and shift coefficients induced by carbon dioxide in the 8600–9000 cm-1 spectral region","authors":"T.M. Petrova,&nbsp;A.M. Solodov,&nbsp;A.A. Solodov,&nbsp;V.M. Deichuli,&nbsp;N.N. Lavrentieva,&nbsp;A.S. Dudaryonok","doi":"10.1016/j.jqsrt.2025.109577","DOIUrl":"10.1016/j.jqsrt.2025.109577","url":null,"abstract":"<div><div>Water vapor line broadening and shift coefficients induced by carbon dioxide are important for different problems of atmospheric physics, astrophysics, and laser physics. The database HITRAN contains the mentioned parameters for non-Earth atmospheres such as Mars and Venus, but it is not complete. Measured and computed line-broadening and shift coefficients for R-, P- and Q-branches in the ν<sub>1</sub>+ν<sub>2</sub>+ν<sub>3</sub> band in comparison with data in the ν<sub>2</sub>+ν<sub>3</sub> band are presented. New absorption spectra were recorded using a Bruker IFS 125 HR FTIR spectrometer, a multispectrum fitting procedure was applied to recover the spectral line parameters using the speed-dependent Voigt profile. Line parameters of H<sub>2</sub>O<img>CO<sub>2</sub> were computed by a semi-empirical method for rotational quantum numbers <em>J</em> from 0 till 20. The vibrational dependence of obtained data is discussed.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109577"},"PeriodicalIF":2.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604602","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
Ab initio calculations of diatomic constants and ro-vibrational parameters for the ground state of singly charged aluminium monohalides 单电荷单卤化铝基态双原子常数和反振动参数的从头计算
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-07-04 DOI: 10.1016/j.jqsrt.2025.109574
Ankush Thakur , Renu Bala , H.S. Nataraj
{"title":"Ab initio calculations of diatomic constants and ro-vibrational parameters for the ground state of singly charged aluminium monohalides","authors":"Ankush Thakur ,&nbsp;Renu Bala ,&nbsp;H.S. Nataraj","doi":"10.1016/j.jqsrt.2025.109574","DOIUrl":"10.1016/j.jqsrt.2025.109574","url":null,"abstract":"<div><div>We report electronic, vibrational, and rotational spectroscopic parameters for the ground state, X<span><math><mrow><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></mrow></math></span>, of singly charged aluminium monohalides, employing single-reference coupled-cluster theory with single and double excitations (CCSD) together with the relativistic basis sets. Higher order correlation effects arising out of triple excitations are treated using perturbative CCSD(T) approach. Most of the molecular ions in the AlX<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span> series, particularly barring the first two, have been studied here for the first time for their ground state electronic and vibrational structure. The vibrational parameters have been calculated by solving the vibrational Schrödinger equation utilizing potential energy curves and permanent dipole moment curves. Further, spontaneous and black-body radiation induced lifetimes have also been computed using relative energy separation and the transition dipole moments between the vibrational levels. The lifetimes of the lowest ro-vibrational states are found to be 10.63 s, 40.39 s, 23.13 s, 31.26 s, 13.43 s, and 8.08 s for the AlF<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, AlCl<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, AlBr<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, AlI<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, AlAt<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span>, and AlTs<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span> ions, respectively. Furthermore, the rotational parameters such as Einstein coefficients and Franck–Condon factors for the lowest six vibrational states are also computed and reported in this work.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109574"},"PeriodicalIF":2.3,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144581096","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
Blue laser induced bright red fluorescence in hot cesium vapor 蓝色激光在热铯蒸气中诱导出亮红色荧光
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-24 DOI: 10.1016/j.jqsrt.2025.109549
Armen Sargsyan, Anahit Gogyan, David Sarkisyan
{"title":"Blue laser induced bright red fluorescence in hot cesium vapor","authors":"Armen Sargsyan,&nbsp;Anahit Gogyan,&nbsp;David Sarkisyan","doi":"10.1016/j.jqsrt.2025.109549","DOIUrl":"10.1016/j.jqsrt.2025.109549","url":null,"abstract":"<div><div>We have observed laser-induced fluorescence using 456 nm laser radiation, resonant with the 6S<span><math><mrow><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub><mo>→</mo></mrow></math></span> 7P<span><math><msub><mrow></mrow><mrow><mn>3</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span> transition in Cs atoms. It includes red emission lines in the range of 580-730 nm and a prominent line at 852 nm corresponding to the 6P<span><math><mrow><msub><mrow></mrow><mrow><mn>3</mn><mo>/</mo><mn>2</mn></mrow></msub><mo>→</mo></mrow></math></span> 6S<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></math></span> transition. A T-shaped all-sapphire cell with a length of 1 cm, containing Cs atomic vapor and capable of being heated up to 500 °C, was used. The laser-induced fluorescence (LIF) power at 852 nm was investigated as a function of the cell temperature. The maximum LIF power was achieved at 130 °C, while a significant decrease was observed around 300 °C. At 130 °C, the Doppler-broadened LIF spectrum at 852 nm exhibited self-conversion, resulting in the formation of two distinct peaks within the spectrum. The LIF power at 852 nm was also studied as a function of the 456 nm radiation power. The Cs cell demonstrated potential as an efficient optical filter and down-converter, effectively transforming 456 nm radiation into 852 nm radiation.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109549"},"PeriodicalIF":2.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144490879","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
Lidar backscattering model for soot aerosols 烟尘气溶胶的激光雷达后向散射模型
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-24 DOI: 10.1016/j.jqsrt.2025.109532
Romain Ceolato , Jérôme Yon , Matthew J. Berg
{"title":"Lidar backscattering model for soot aerosols","authors":"Romain Ceolato ,&nbsp;Jérôme Yon ,&nbsp;Matthew J. Berg","doi":"10.1016/j.jqsrt.2025.109532","DOIUrl":"10.1016/j.jqsrt.2025.109532","url":null,"abstract":"<div><div>Aerosol lidar remote sensing relies on the interpretation of backscattered light to retrieve particle properties of interest. This study presents a novel analytical backscattering model for soot or black carbon aerosols, based on the Rayleigh–Debye–Gans for Fractal Aggregates (RDG-FA) approximation. This model enables simple analytical calculation of key lidar parameters such as the differential backscattering cross-section, lidar ratio (LR), mass backscattering coefficient (MBC), along with the backscattering color ratio (CR) and Å ngström exponent (BAE). The behavior of these lidar parameters is investigated as a function of wavelength, size, and aging. Key findings include a general decrease in LR, along with a clear dependence of CR and BAE on aerosol size as black carbon aggregates grow, for both freshly emitted and aged soot. These findings highlight the ability to model the variations of these parameters throughout the life cycle of black carbon, capturing the evolution from chain-like freshly emitted particles to more spherical aged particles. Furthermore, this study demonstrates the potential of the RDG-FA backscatter model to calculate key lidar parameters and improve the retrieval of soot aerosol products.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109532"},"PeriodicalIF":2.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144515805","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
Well-conditioned T-matrix method for a polarization-decoupling cylinder with arbitrary cross-section near a dipole source 偶极子源附近任意截面极化解耦圆柱体的条件t矩阵法
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-23 DOI: 10.1016/j.jqsrt.2025.109572
F. Dikmen , M.E. Hatipoğlu , K. Karaçuha
{"title":"Well-conditioned T-matrix method for a polarization-decoupling cylinder with arbitrary cross-section near a dipole source","authors":"F. Dikmen ,&nbsp;M.E. Hatipoğlu ,&nbsp;K. Karaçuha","doi":"10.1016/j.jqsrt.2025.109572","DOIUrl":"10.1016/j.jqsrt.2025.109572","url":null,"abstract":"<div><div>The 2.5-dimensional (2.5-D) scattering solutions of an infinitely long dielectric cylindrical body illuminated by a 3-D finite source, such as a dipole, involve a linear superposition of line source-type fields. For electric or magnetic dipole source excitation oriented in any direction, the problem reduces to a two-dimensional coupled problem with excitation of the electric or magnetic line sources, whose radial and longitudinal spectral dependences are cylindrical and obliquely planar respectively. On the other hand, the nature of the T matrix method for each spectral component of the excitation source is ill-conditioned for cylindrical scatterers with arbitrary cross-section. Besides, when the excitation source is close to the scatterer, increasing the number of cylindrical harmonics does not improve the accuracy of the solutions. In this paper, an isorefractive scatterer that simplifies the analysis by decoupling the fields into TM/TE components is examined to address three improvement keys of the inherent difficulties in the T matrix method for 2.5-D scattering case: Efficient numerical integration of the infinite continuous <span><math><msub><mi>k</mi><mi>z</mi></msub></math></span> spectrum, well-conditioned T-Matrix formulation for each excitation component, and truncation of the plane wave spectral content of the incident field coefficients for the T-Matrix formulation in the proximate source case. Genetic algorithms were used to tune the parameters resulting from the proposed improvements. Our results with optimized parameters, benchmarked against boundary integral formulations and a 3-D solver, highlight the efficacy of our approach in handling 2.5-D scattering problems with different geometries and excitation conditions.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109572"},"PeriodicalIF":2.3,"publicationDate":"2025-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563432","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
CS2 absorption cross-sections measurement in 280–360nm region using least absolute deviation method 最小绝对偏差法测量280 ~ 360 nm区域CS2吸收截面
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-22 DOI: 10.1016/j.jqsrt.2025.109569
Yuanzhe Li , Sebastian Oscar Danielache , Shinkoh Nanbu , Yuichiro Ueno
{"title":"CS2 absorption cross-sections measurement in 280–360nm region using least absolute deviation method","authors":"Yuanzhe Li ,&nbsp;Sebastian Oscar Danielache ,&nbsp;Shinkoh Nanbu ,&nbsp;Yuichiro Ueno","doi":"10.1016/j.jqsrt.2025.109569","DOIUrl":"10.1016/j.jqsrt.2025.109569","url":null,"abstract":"<div><div>We present ultraviolet absorption cross-sections of carbon disulfide (CS<sub>2</sub>) in the 280–360 nm region at a resolution of 1 cm<sup>−1</sup>. A novel algorithm, based on least absolute deviation (LAD) linear regression, was employed to calculate the cross-sections, achieving approximately 10 % error in the high signal-to-noise (SNR) band region. The proposed algorithm is broadly applicable to spectral calculations requiring high resolution and accuracy. Compared to existing data, which are predominantly low-resolution or incomplete, our measurements significantly enhance data quality, particularly in the band region with wavelengths longer than 320 nm, where solar radiation reaches the Earth’s surface. Additionally, we introduce a novel CS<sub>2</sub> photoexcitation reaction rate constant, <em>J</em>, under average global solar irradiance conditions. Furthermore, the propagated errors in the <em>J</em> values derived from the newly reported spectra have been reduced by two orders of magnitude, significantly enhancing the reliability of our measurements.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109569"},"PeriodicalIF":2.3,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341118","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 H2O-N2 line shape parameters and the determination of the intermolecular potential for complex Robert-Bonamy-Ma calculations H2O-N2线形参数的测量和配合物分子间电位的测定robert - bonami - ma计算
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-22 DOI: 10.1016/j.jqsrt.2025.109570
Robert R. Gamache , Keeyoon Sung , Bastien Vispoel , Nicholas G. Orphanos , Geoffrey C. Toon
{"title":"Measurements of H2O-N2 line shape parameters and the determination of the intermolecular potential for complex Robert-Bonamy-Ma calculations","authors":"Robert R. Gamache ,&nbsp;Keeyoon Sung ,&nbsp;Bastien Vispoel ,&nbsp;Nicholas G. Orphanos ,&nbsp;Geoffrey C. Toon","doi":"10.1016/j.jqsrt.2025.109570","DOIUrl":"10.1016/j.jqsrt.2025.109570","url":null,"abstract":"<div><div>Ten sets of N<sub>2</sub>-mixture spectra of H<sub>2</sub>O were measured for the ν<sub>2</sub> and 2ν<sub>2</sub>-ν<sub>2</sub> bands in the 1200–1950 cm<sup>-1</sup> region at room temperature using a straight-pass glass gas cell with KCl windows housed in the Bruker 125HR high-resolution Fourier transform spectrometer (FTS) at the Jet Propulsion Laboratory (JPL). The spectra were fit simultaneously using a multispectrum fitting software, which adopts a speed-dependent Voigt line shape profile having full line mixing effects taken into account through a relaxation matrix operation. N<sub>2</sub>-broadened half-width and N<sub>2</sub>-induced frequency shift coefficients were determined for 395 transitions of H<sub>2</sub><sup>16</sup>O. These data were then checked using the smooth variation and paring rules [Brown <em>et al</em>. J Mol Spectrosc. 2007;246:1–21, Ma <em>et al</em>. Mol Phys. 2011;109:1925–41] and 166 transitions with less than 3 % difference were chosen. Additional filtering was done using the air-broadened data of Birk and Wagner [JQSRT 2012;113, 889–928] and the H<sub>2</sub>O<img>O<sub>2</sub> CRBM calculations of Gamache <em>et al</em>. [Mol. Phys. 2024;122: e2281592] to form air-broadening values for the measurements made here. The air-broadened values that agree with the Birk and Wagner data better than 3.0 % were retained. The list was augmented with 57 measurements that have γ less than 0.05 cm<sup>-1</sup> and the pairing rules applied again. The final list contains 150 transitions. Using these data, Complex Robert-Bonamy-Ma calculations were made to determine the intermolecular potential for the H<sub>2</sub>O<img>N<sub>2</sub> collision system. Starting from the potential of Vispoel <em>et</em> al. [JQSRT 2019;228:79]. potential parameters were changed iteratively until a final potential (potential RG23) was determined. The final results agree with the selected half-width measurements having an average difference of -1.67 %, an average absolute difference of 3.87 % and a standard deviation of 5.45 %. Calculations were then made for all ν<sub>2</sub> transitions in the measurement database [Gamache and Hartmann, Can J Chem 2004;82:1013] to check the final intermolecular potential.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109570"},"PeriodicalIF":2.3,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341110","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
Theoretical study on the low-lying electronic states of ScO ScO低洼电子态的理论研究
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-22 DOI: 10.1016/j.jqsrt.2025.109559
Dongling He, Chaofan Li, Wenli Zou
{"title":"Theoretical study on the low-lying electronic states of ScO","authors":"Dongling He,&nbsp;Chaofan Li,&nbsp;Wenli Zou","doi":"10.1016/j.jqsrt.2025.109559","DOIUrl":"10.1016/j.jqsrt.2025.109559","url":null,"abstract":"<div><div>The scandium monoxide (ScO) molecule is a significant astrophysical species, which exhibits a rich distribution of electronic states. Experimental investigations have identified six <span><math><mi>Λ</mi></math></span>-S electronic states lying below 30000 cm<sup>−1</sup> along with their nine <span><math><mi>Ω</mi></math></span> sub-states, including <span><math><mrow><msup><mrow><mi>X</mi></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></mrow></math></span>, <span><math><mrow><msup><mrow><msup><mrow><mi>A</mi></mrow><mrow><mo>′</mo></mrow></msup></mrow><mrow><mn>2</mn></mrow></msup><msub><mrow><mi>Δ</mi></mrow><mrow><mn>3</mn><mo>/</mo><mn>2</mn><mo>,</mo><mn>5</mn><mo>/</mo><mn>2</mn></mrow></msub></mrow></math></span>, <span><math><mrow><msup><mrow><mi>A</mi></mrow><mrow><mn>2</mn></mrow></msup><msub><mrow><mi>Π</mi></mrow><mrow><mn>1</mn><mo>/</mo><mn>2</mn><mo>,</mo><mn>3</mn><mo>/</mo><mn>2</mn></mrow></msub></mrow></math></span>, <span><math><mrow><msup><mrow><mi>B</mi></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></mrow></math></span>, <span><math><mrow><msup><mrow><mi>C</mi></mrow><mrow><mn>2</mn></mrow></msup><msub><mrow><mi>Π</mi></mrow><mrow><mn>3</mn><mo>/</mo><mn>2</mn><mo>,</mo><mn>1</mn><mo>/</mo><mn>2</mn></mrow></msub></mrow></math></span>, and <span><math><mrow><msup><mrow><mi>D</mi></mrow><mrow><mn>2</mn></mrow></msup><msup><mrow><mi>Σ</mi></mrow><mrow><mo>+</mo></mrow></msup></mrow></math></span>, arranged in order of increasing energy. This study employs the multi-reference second-order perturbation theory, incorporating scalar relativistic effects and spin–orbit coupling effects, to compute all the low-lying electronic states of ScO below 40000 cm<sup>−1</sup>. From the potential energy curves and transition dipole moments of 30 <span><math><mi>Λ</mi></math></span>-S states and the corresponding 65 <span><math><mi>Ω</mi></math></span> states, we have derived spectroscopic constants and radiative lifetimes that generally agree well with the available experimental data. Our theoretical results not only enhance the understanding of the electronic structure of ScO but also serve as a foundation for future spectroscopic investigations of ScO.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"345 ","pages":"Article 109559"},"PeriodicalIF":2.3,"publicationDate":"2025-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144341119","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
Interpretation of some electronic configurations in californium (Cf I). Application to opacity and hyperfine structure 加利福尼亚中某些电子构型的解释(Cf 1)。应用于不透明和超精细结构
IF 2.3 3区 物理与天体物理
Journal of Quantitative Spectroscopy & Radiative Transfer Pub Date : 2025-06-21 DOI: 10.1016/j.jqsrt.2025.109546
N. Sali , D. Deghiche , A. Meftah , A. Chikh , P.H.M. Uylings , C. Balança , E. Bokamba Motoumba , W.-Ü L. Tchang-Brillet , J.-F. Wyart
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