Pub Date : 2026-01-07DOI: 10.1016/j.jqsrt.2026.109813
Iouli E. Gordon, Robert J. Hargreaves
{"title":"Preface to the HITRAN 2024: HITRAN special issue to celebrate the scientific contributions of Dr. Laurence Rothman","authors":"Iouli E. Gordon, Robert J. Hargreaves","doi":"10.1016/j.jqsrt.2026.109813","DOIUrl":"10.1016/j.jqsrt.2026.109813","url":null,"abstract":"","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109813"},"PeriodicalIF":1.9,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145956757","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}
Pub Date : 2026-01-06DOI: 10.1016/j.jqsrt.2025.109806
Zbigniew Kisiel , Brian J. Esselman , Maria A. Zdanovskaia , R. Claude Woods , Robert J. McMahon , Manamu Kobayashi , Kaori Kobayashi
The present work expands the experimental coverage and analysis of the rotational spectrum for many spectroscopic species of the methylene chloride molecule based on new measurements at 8–750 GHz. Global analyses of measured chlorine nuclear quadrupole hyperfine resolved and hyperfine unresolved transitions are reported for , , , excited vibrational states in CH Cl, g.s., , , , , and in CH Cl37Cl, g.s. and in CH Cl, and g.s. in 13CH Cl. Coriolis coupling between the and fundamentals at 713 and 760 cm−1 has been explicitly treated for the two most abundant isotopic species.
{"title":"Global analyses of rotational transitions of CH2Cl2 up into the THz frequency region","authors":"Zbigniew Kisiel , Brian J. Esselman , Maria A. Zdanovskaia , R. Claude Woods , Robert J. McMahon , Manamu Kobayashi , Kaori Kobayashi","doi":"10.1016/j.jqsrt.2025.109806","DOIUrl":"10.1016/j.jqsrt.2025.109806","url":null,"abstract":"<div><div>The present work expands the experimental coverage and analysis of the rotational spectrum for many spectroscopic species of the methylene chloride molecule based on new measurements at 8–750 GHz. Global analyses of measured chlorine nuclear quadrupole hyperfine resolved and hyperfine unresolved transitions are reported for <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>4</mn></mrow></msub><mo>=</mo><mn>3</mn></mrow></math></span>, <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>3</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span>, <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>9</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span>, <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>7</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span> excited vibrational states in CH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> <span><math><msup><mrow></mrow><mrow><mn>35</mn></mrow></msup></math></span>Cl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, g.s., <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>4</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span>, <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>4</mn></mrow></msub><mo>=</mo><mn>2</mn></mrow></math></span>, <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>4</mn></mrow></msub><mo>=</mo><mn>3</mn></mrow></math></span>, <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>3</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span>, and <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>9</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span> in CH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> <span><math><msup><mrow></mrow><mrow><mn>35</mn></mrow></msup></math></span>Cl<sup>37</sup>Cl, g.s. and <span><math><mrow><msub><mrow><mi>v</mi></mrow><mrow><mn>4</mn></mrow></msub><mo>=</mo><mn>1</mn></mrow></math></span> in CH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> <span><math><msup><mrow></mrow><mrow><mn>37</mn></mrow></msup></math></span>Cl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and g.s. in <sup>13</sup>CH<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> <span><math><msup><mrow></mrow><mrow><mn>35</mn></mrow></msup></math></span>Cl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>. Coriolis coupling between the <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>9</mn></mrow></msub></math></span> fundamentals at 713 and 760 cm<sup>−1</sup> has been explicitly treated for the two most abundant isotopic species.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109806"},"PeriodicalIF":1.9,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928116","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}
Pub Date : 2026-01-06DOI: 10.1016/j.jqsrt.2026.109811
V.G. Ushakov , A. Yu. Ermilov , E.S. Medvedev
We investigate the LiF spectrum up to 7800 cm−1 above the first dissociation limit. The ab initio calculations of the adiabatic potentials and other molecular functions are performed in a wide range of interatomic separations, -17 bohr. We consider the model of two interacting electronic states including both the bound states and the resonances of two kinds, the tunneling resonances and the predissociative ones. The Born–Oppenheimer potentials are modeled with use of two auxiliary functions containing 15 variable parameters each, whose values are defined by least-squares fitting for the best reproduction of the adiabatic potentials calculated ab initio, as well as the experimental rovibrational transition frequencies. Then we determine the diabatic potentials and the diabatic coupling via the adiabatic potentials and the angle of the adiabatic-to-diabatic basis rotation obtained by integration of the nonadiabatic coupling matrix element. The energies of the bound states, as well as the positions and widths of the resonances are calculated. The observed transition frequencies are reproduced with the standard deviation of 0.0009 cm−1 for LiF, 0.0006 cm−1 for LiF, and within the experimental uncertainties for the most of the lines. The line lists for the bound-bound - rovibrational transitions are calculated for quantum numbers ( for the 0-0 and 1-0 bands).
{"title":"Effect of the avoided crossing on the rovibrational energy levels, resonances, and predissociation lifetimes within the ground and first excited electronic states of lithium fluoride","authors":"V.G. Ushakov , A. Yu. Ermilov , E.S. Medvedev","doi":"10.1016/j.jqsrt.2026.109811","DOIUrl":"10.1016/j.jqsrt.2026.109811","url":null,"abstract":"<div><div>We investigate the LiF spectrum up to 7800 cm<sup>−1</sup> above the first dissociation limit. The <em>ab initio</em> calculations of the adiabatic potentials and other molecular functions are performed in a wide range of interatomic separations, <span><math><mrow><mi>r</mi><mo>=</mo><mn>1</mn></mrow></math></span>-17 bohr. We consider the model of two interacting electronic states including both the bound states and the resonances of two kinds, the tunneling resonances and the predissociative ones. The Born–Oppenheimer potentials are modeled with use of two auxiliary functions containing 15 variable parameters each, whose values are defined by least-squares fitting for the best reproduction of the adiabatic potentials calculated <em>ab initio</em>, as well as the experimental rovibrational transition frequencies. Then we determine the diabatic potentials and the diabatic coupling <em>via</em> the adiabatic potentials and the angle of the adiabatic-to-diabatic basis rotation obtained by integration of the nonadiabatic coupling matrix element. The energies of the bound states, as well as the positions and widths of the resonances are calculated. The observed transition frequencies are reproduced with the standard deviation of 0.0009 cm<sup>−1</sup> for <span><math><msup><mrow></mrow><mrow><mn>7</mn></mrow></msup></math></span>LiF, 0.0006 cm<sup>−1</sup> for <span><math><msup><mrow></mrow><mrow><mn>6</mn></mrow></msup></math></span>LiF, and within the experimental uncertainties for the most of the lines. The line lists for the bound-bound <span><math><mi>X</mi></math></span>-<span><math><mi>X</mi></math></span> rovibrational transitions are calculated for quantum numbers <span><math><mrow><mi>v</mi><mo>≤</mo><mn>50</mn><mo>,</mo><mi>Δ</mi><mi>v</mi><mo>≤</mo><mn>15</mn><mo>,</mo><mi>J</mi><mo>≤</mo><mn>170</mn></mrow></math></span> (<span><math><mrow><mi>J</mi><mo>≤</mo><mn>200</mn></mrow></math></span> for the 0-0 and 1-0 bands).</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109811"},"PeriodicalIF":1.9,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145928717","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}
Pub Date : 2026-01-05DOI: 10.1016/j.jqsrt.2025.109803
Andrei A. Vigasin , Jonathan Tennyson , Oleg L. Polyansky
Mikhail Yurievich Tretyakov (1958–2024) was a leading spectroscopist working at terahertz and microwave wavelengths. He made substantial advances in sub-millimeter spectrometers and performed spectroscopic studies on isolated gaseous, molecular complexes and, in particular, the water dimer. He also studied molecular interactions and line shapes, using them to develop ideas about the physics of the water continuum. In this memorial paper, we review Mikail Tretyakov’s life and his major scientific achievements.
{"title":"Mikhail Tretyakov’s scientific legacy","authors":"Andrei A. Vigasin , Jonathan Tennyson , Oleg L. Polyansky","doi":"10.1016/j.jqsrt.2025.109803","DOIUrl":"10.1016/j.jqsrt.2025.109803","url":null,"abstract":"<div><div>Mikhail Yurievich Tretyakov (1958–2024) was a leading spectroscopist working at terahertz and microwave wavelengths. He made substantial advances in sub-millimeter spectrometers and performed spectroscopic studies on isolated gaseous, molecular complexes and, in particular, the water dimer. He also studied molecular interactions and line shapes, using them to develop ideas about the physics of the water continuum. In this memorial paper, we review Mikail Tretyakov’s life and his major scientific achievements.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109803"},"PeriodicalIF":1.9,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145902339","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}
Pub Date : 2026-01-02DOI: 10.1016/j.jqsrt.2025.109798
Franck Thibault, Kevin M. Dunseath
We use previously calculated generalized spectroscopic cross sections over a grid of relative collisional kinetic energies to investigate the temperature dependence of line shape parameters. This dependence, for the thermally averaged pressure broadening and shift parameters and also for the complex Dicke diffusion-type collision integral, is readily obtained by fitting the relevant quantities using a polynomial expansion in kinetic energy. Using a simple or double power law in kinetic energy we also investigate the general speed dependence of the pressure broadening and shift coefficients. In addition, we study the temperature dependence of the line shape parameters which characterize an assumed quadratic speed dependence of these coefficients, as implemented in the modified Hartmann–Tran profile and recommended by the HITRAN database.
{"title":"Temperature dependence of line shape parameters from the kinetic energy dependence of spectroscopic cross sections","authors":"Franck Thibault, Kevin M. Dunseath","doi":"10.1016/j.jqsrt.2025.109798","DOIUrl":"10.1016/j.jqsrt.2025.109798","url":null,"abstract":"<div><div>We use previously calculated generalized spectroscopic cross sections over a grid of relative collisional kinetic energies to investigate the temperature dependence of line shape parameters. This dependence, for the thermally averaged pressure broadening and shift parameters and also for the complex Dicke diffusion-type collision integral, is readily obtained by fitting the relevant quantities using a polynomial expansion in kinetic energy. Using a simple or double power law in kinetic energy we also investigate the general speed dependence of the pressure broadening and shift coefficients. In addition, we study the temperature dependence of the line shape parameters which characterize an assumed quadratic speed dependence of these coefficients, as implemented in the modified Hartmann–Tran profile and recommended by the HITRAN database.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109798"},"PeriodicalIF":1.9,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145894097","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}
Pub Date : 2025-12-30DOI: 10.1016/j.jqsrt.2025.109804
Qing-Chao Shang, Lu Bai, Hai-Ying Li, Yuan-Yuan Zhang, Zhen-Sen Wu
An iterative method is proposed in this paper for calculating the reflection and transmission of a plane electromagnetic wave incident on multilayered chiral slabs. The waves in each region are decomposed into upward and downward left-circularly polarized (LCP) waves and right-circularly polarized (RCP) waves, respectively. Field relations in adjacent regions of the chiral multilayers are established according to electromagnetic field boundary conditions. By introducing ratio relations between upward and downward waves, an iterative relation is constructed. The iterative relation is represented by matrices of size 2 × 2, to avoid lengthy analytical expressions. Finally, the reflected and transmitted waves can be calculated by using the incident RCP or LCP wave. The method provides a new route for reflection and transmission problems of chiral multilayers. And the idea may offer inspiration to research on other cases such as bi-isotropic and anisotropic multilayers.
{"title":"Iterative method for reflection and transmission from multilayered chiral slabs","authors":"Qing-Chao Shang, Lu Bai, Hai-Ying Li, Yuan-Yuan Zhang, Zhen-Sen Wu","doi":"10.1016/j.jqsrt.2025.109804","DOIUrl":"10.1016/j.jqsrt.2025.109804","url":null,"abstract":"<div><div>An iterative method is proposed in this paper for calculating the reflection and transmission of a plane electromagnetic wave incident on multilayered chiral slabs. The waves in each region are decomposed into upward and downward left-circularly polarized (LCP) waves and right-circularly polarized (RCP) waves, respectively. Field relations in adjacent regions of the chiral multilayers are established according to electromagnetic field boundary conditions. By introducing ratio relations between upward and downward waves, an iterative relation is constructed. The iterative relation is represented by matrices of size 2 × 2, to avoid lengthy analytical expressions. Finally, the reflected and transmitted waves can be calculated by using the incident RCP or LCP wave. The method provides a new route for reflection and transmission problems of chiral multilayers. And the idea may offer inspiration to research on other cases such as bi-isotropic and anisotropic multilayers.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109804"},"PeriodicalIF":1.9,"publicationDate":"2025-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145894105","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}
Coherent backscattering enhancement (CBE) is critical to the quasi-backscattering (i.e., close to 180° scattering angle) properties of a nonspherical particle. However, the conventional geometric optics method (GOM) does not account for CBE in computing the single-scattering properties of nonspherical particles, leading to systematic biases in the phase function at quasi-backscattering angles. To mitigate the biases, this study explores the mechanisms of CBE in the geometric optics regime and derives a correction formula to approximately account for the CBE effect in the phase functions computed with the principles of geometric optics. In particular, the enhancement of the scattering intensity at quasi-backscattering angles can be explained by the CBE mechanisms associated with constructive interference due to mutual pairs of transmitted rays going through internal reflection-refraction events within a particle. The present CBE correction is obtained based on physical rationales about the CBE mechanisms and substantially improves the consistency of the computed phase functions of an ensemble of randomly oriented nonspherical particles, including droxtals and conical hydrometeors, between numerically rigorous methods and GOMs with the CBE correction. The applicability and limitations of the present CBE correction formula are also discussed.
{"title":"Exploration of coherent backscattering mechanisms for nonspherical particles in geometric optics regime","authors":"Masanori Saito , Ping Yang , Leung Tsang , Hajime Okamoto , Jiachen Ding","doi":"10.1016/j.jqsrt.2025.109805","DOIUrl":"10.1016/j.jqsrt.2025.109805","url":null,"abstract":"<div><div>Coherent backscattering enhancement (CBE) is critical to the quasi-backscattering (i.e., close to 180° scattering angle) properties of a nonspherical particle. However, the conventional geometric optics method (GOM) does not account for CBE in computing the single-scattering properties of nonspherical particles, leading to systematic biases in the phase function at quasi-backscattering angles. To mitigate the biases, this study explores the mechanisms of CBE in the geometric optics regime and derives a correction formula to approximately account for the CBE effect in the phase functions computed with the principles of geometric optics. In particular, the enhancement of the scattering intensity at quasi-backscattering angles can be explained by the CBE mechanisms associated with constructive interference due to mutual pairs of transmitted rays going through internal reflection-refraction events within a particle. The present CBE correction is obtained based on physical rationales about the CBE mechanisms and substantially improves the consistency of the computed phase functions of an ensemble of randomly oriented nonspherical particles, including droxtals and conical hydrometeors, between numerically rigorous methods and GOMs with the CBE correction. The applicability and limitations of the present CBE correction formula are also discussed.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109805"},"PeriodicalIF":1.9,"publicationDate":"2025-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145894106","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}
Pub Date : 2025-12-27DOI: 10.1016/j.jqsrt.2025.109800
Alexandros Androutsopoulos , Isuru R. Ariyarathna , Mark C. Zammit , Evangelos Miliordos , Amanda J. Neukirch , Jeffery A. Leiding
<div><div>The electronic structure and spin-orbit states of the CH radical have been systematically investigated using multi-reference configuration interaction (MRCI) and single-reference coupled-cluster (CC) methods. These calculations were performed in conjunction with large correlation-consistent basis sets of quadruple-, quintuple-, and sextuple-ζ quality. To achieve high accuracy, electronic energies for all states were extrapolated to the complete basis set (CBS) limit, enabling the detailed construction of potential energy curves and determination of reliable spectroscopic constants. Spin-orbit coupling effects were explicitly incorporated, and vibrational energy levels were computed via Numerov analysis. The resulting values exhibit good to excellent agreement with available experimental data. Dipole moment and transition dipole moment curves were evaluated to assess the opacity characteristics of CH, revealing that transitions such as <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mo>→</mo><mspace></mspace><mi>A</mi><msup><mrow></mrow><mn>2</mn></msup><mrow><mstyle><mi>Δ</mi></mstyle><mspace></mspace></mrow><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow></mrow></math></span>, <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mspace></mspace><mo>→</mo><mspace></mspace><mi>B</mi><msup><mrow></mrow><mn>2</mn></msup><msup><mrow><mstyle><mi>Σ</mi></mstyle></mrow><mo>−</mo></msup><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow></mrow></math></span>, <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mspace></mspace><mo>→</mo><mspace></mspace><mi>C</mi><msup><mrow></mrow><mn>2</mn></msup><msup><mrow><mstyle><mi>Σ</mi></mstyle></mrow><mo>+</mo></msup><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow></mrow></math></span>, and <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mspace></mspace><mo>→</mo><mspace></mspace><mi>D</mi><msup><mrow></mrow><mn>2</mn></msup><msup><mrow><mstyle><mi>Σ</mi></mstyle></mrow><mo>+</mo></msup><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>3</mn></mrow><mo>)</mo></mrow></mrow></math></span> are particularly probable. Finally, the total i
采用多参考组态相互作用（MRCI）和单参考耦合簇（CC）方法系统地研究了CH自由基的电子结构和自旋轨道态。这些计算是与四倍，五倍和六倍ζ质量的大型相关一致的基础集一起进行的。为了达到较高的精度，将所有状态的电子能量外推到完全基集（CBS）极限，从而可以详细构建势能曲线并确定可靠的光谱常数。明确地考虑了自旋轨道耦合效应，并通过Numerov分析计算了振动能级。所得值与现有实验数据具有良好的一致性。偶极矩和跃迁偶极矩曲线进行评估评估CH的不透明特性,揭示转换如X2Π(u”= 0)→A2Δ(u = 0), X2Π(u”= 0)→B2Σ−(u = 0), X2Π(u”= 0)→C2Σ+ (u ' = 0),和X2Π(u”= 0)→D2Σ+ (u ' = 3)尤其可能。最后，基于高精度从头算结果，在宽温度范围（10-30,000 K）内计算了CH的总内配分函数和（TIPS）。
{"title":"Low-lying states and total internal partition sums of CH","authors":"Alexandros Androutsopoulos , Isuru R. Ariyarathna , Mark C. Zammit , Evangelos Miliordos , Amanda J. Neukirch , Jeffery A. Leiding","doi":"10.1016/j.jqsrt.2025.109800","DOIUrl":"10.1016/j.jqsrt.2025.109800","url":null,"abstract":"<div><div>The electronic structure and spin-orbit states of the CH radical have been systematically investigated using multi-reference configuration interaction (MRCI) and single-reference coupled-cluster (CC) methods. These calculations were performed in conjunction with large correlation-consistent basis sets of quadruple-, quintuple-, and sextuple-ζ quality. To achieve high accuracy, electronic energies for all states were extrapolated to the complete basis set (CBS) limit, enabling the detailed construction of potential energy curves and determination of reliable spectroscopic constants. Spin-orbit coupling effects were explicitly incorporated, and vibrational energy levels were computed via Numerov analysis. The resulting values exhibit good to excellent agreement with available experimental data. Dipole moment and transition dipole moment curves were evaluated to assess the opacity characteristics of CH, revealing that transitions such as <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mo>→</mo><mspace></mspace><mi>A</mi><msup><mrow></mrow><mn>2</mn></msup><mrow><mstyle><mi>Δ</mi></mstyle><mspace></mspace></mrow><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow></mrow></math></span>, <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mspace></mspace><mo>→</mo><mspace></mspace><mi>B</mi><msup><mrow></mrow><mn>2</mn></msup><msup><mrow><mstyle><mi>Σ</mi></mstyle></mrow><mo>−</mo></msup><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow></mrow></math></span>, <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mspace></mspace><mo>→</mo><mspace></mspace><mi>C</mi><msup><mrow></mrow><mn>2</mn></msup><msup><mrow><mstyle><mi>Σ</mi></mstyle></mrow><mo>+</mo></msup><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow></mrow></math></span>, and <span><math><mrow><mi>X</mi><msup><mrow></mrow><mn>2</mn></msup><mstyle><mi>Π</mi></mstyle><mspace></mspace><mrow><mo>(</mo><mrow><msup><mi>u</mi><mrow><mo>″</mo></mrow></msup><mo>=</mo><mn>0</mn></mrow><mo>)</mo></mrow><mspace></mspace><mo>→</mo><mspace></mspace><mi>D</mi><msup><mrow></mrow><mn>2</mn></msup><msup><mrow><mstyle><mi>Σ</mi></mstyle></mrow><mo>+</mo></msup><mrow><mo>(</mo><mrow><msup><mi>u</mi><mo>′</mo></msup><mo>=</mo><mn>3</mn></mrow><mo>)</mo></mrow></mrow></math></span> are particularly probable. Finally, the total i","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"352 ","pages":"Article 109800"},"PeriodicalIF":1.9,"publicationDate":"2025-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145845039","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}
Pub Date : 2025-12-25DOI: 10.1016/j.jqsrt.2025.109801
Huai-Yi Xie
We investigate how the topological magneto-electric effect (TME) affects multiple resonances in the presence of a high permeability material (HPM)-plasmonic-coated topological insulator (TI) stratified sphere via applying the dyadic Green's functions (DGFs) incorporating layer-dependent relative permeability. Our focus is on how a HPM shell affects the TME-modified molecular decay rate spectrum of an emitting dipole in the vicinity of a HPM-metal-coated/metal-HPM-coated TI sphere. Our analysis reveals that for each multipolar resonance in the decay rate spectrum, the TME-induced red-shifts of the plasmonic bonding/antibonding mode and multiple magnetic-induced modes are explored. For a HPM-metal-coated TI sphere, the antibonding mode exhibits more significant TME-induced red-shifts than the bonding mode and the first magnetic-induced mode. In particular, the TME-induced red-shifts of the first magnetic-induced mode vanish when the HPM shell has a relative permeability of 500 and a thickness of 2 nm. In contrast, for a metal-HPM-coated TI sphere, the first magnetic-induced mode shows larger TME-induced red-shifted values than one for a HPM-metal-coated TI sphere. These phenomenological findings provide some useful guidance with experimenters to design realistic experiments for exploring possible unique TME signatures via utilizing some versatile HPM-plasmonic TI coreshell systems in their tunability of the multiple resonance modes.
{"title":"Topological magneto-electric effects for a high permeability material-plasmonic-coated topological insulator stratified sphere","authors":"Huai-Yi Xie","doi":"10.1016/j.jqsrt.2025.109801","DOIUrl":"10.1016/j.jqsrt.2025.109801","url":null,"abstract":"<div><div>We investigate how the topological magneto-electric effect (TME) affects multiple resonances in the presence of a high permeability material (HPM)-plasmonic-coated topological insulator (TI) stratified sphere via applying the dyadic Green's functions (DGFs) incorporating layer-dependent relative permeability. Our focus is on how a HPM shell affects the TME-modified molecular decay rate spectrum of an emitting dipole in the vicinity of a HPM-metal-coated/metal-HPM-coated TI sphere. Our analysis reveals that for each multipolar resonance in the decay rate spectrum, the TME-induced red-shifts of the plasmonic bonding/antibonding mode and multiple magnetic-induced modes are explored. For a HPM-metal-coated TI sphere, the antibonding mode exhibits more significant TME-induced red-shifts than the bonding mode and the first magnetic-induced mode. In particular, the TME-induced red-shifts of the first magnetic-induced mode vanish when the HPM shell has a relative permeability of 500 and a thickness of 2 nm. In contrast, for a metal-HPM-coated TI sphere, the first magnetic-induced mode shows larger TME-induced red-shifted values than one for a HPM-metal-coated TI sphere. These phenomenological findings provide some useful guidance with experimenters to design realistic experiments for exploring possible unique TME signatures via utilizing some versatile HPM-plasmonic TI coreshell systems in their tunability of the multiple resonance modes.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"351 ","pages":"Article 109801"},"PeriodicalIF":1.9,"publicationDate":"2025-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145845041","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}
26 new energy levels (7 of even, 19 of odd parity) of Pr I were discovered using laser induced fluorescence (LIF) spectroscopy. Values of the magnetic hyperfine interaction constants A of these levels are presented. 57 known but up to now unclassified lines could be classified as transitions to the new levels. Moreover, 77 lines which were never mentioned in the literature but could be identified in our FT spectra, are classified. Finally, 62 other lines could be detected either as excitation or fluorescence channels, but too weak to appear in the FT spectra. For some lines the classification given in the literature appeared to be erroneous.
{"title":"Hyperfine structure investigation of spectral lines of the praseodymium atom in the visible spectral region","authors":"Günay Başar , Gönül Başar , L. Windholz , G.H. Guthöhrlein","doi":"10.1016/j.jqsrt.2025.109799","DOIUrl":"10.1016/j.jqsrt.2025.109799","url":null,"abstract":"<div><div>26 new energy levels (7 of even, 19 of odd parity) of Pr I were discovered using laser induced fluorescence (LIF) spectroscopy. Values of the magnetic hyperfine interaction constants <em>A</em> of these levels are presented. 57 known but up to now unclassified lines could be classified as transitions to the new levels. Moreover, 77 lines which were never mentioned in the literature but could be identified in our FT spectra, are classified. Finally, 62 other lines could be detected either as excitation or fluorescence channels, but too weak to appear in the FT spectra. For some lines the classification given in the literature appeared to be erroneous.</div></div>","PeriodicalId":16935,"journal":{"name":"Journal of Quantitative Spectroscopy & Radiative Transfer","volume":"351 ","pages":"Article 109799"},"PeriodicalIF":1.9,"publicationDate":"2025-12-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145823723","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}
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