Journal of Molecular Spectroscopy最新文献

{"title":"Off-axis integrated cavity output spectroscopic study of 31112–01101 band of CO2 in 1.57 μm spectral region","authors":"Ayan Kumar Pal ,&nbsp;Naveen Kumar","doi":"10.1016/j.jms.2025.112049","DOIUrl":"10.1016/j.jms.2025.112049","url":null,"abstract":"<div><div>The near-infrared experimental investigation of greenhouse gases and their spectroscopic parameters finds a wide range of applications in the field of atmospheric science, astrophysics, and climate change research. Carbon dioxide (CO₂), an important greenhouse gas, has been the subject of various spectroscopic studies due to its pivotal role in climate change, as well as in the atmospheric and astrophysical sciences. In this study, we present the spectroscopic investigation of ro-vibrational lines of <em>P-</em> and <em>R-</em>branches of the weak 31112–01101 band (<em>f</em>-symmetry) of CO₂ lying in 1.57 μm spectral region. The study was carried out by high-sensitive off-axis integrated cavity output spectroscopy (OA-ICOS) coupled with a continuous wave-external cavity diode laser (CW-ECDL) source. The study focuses on the experimental measurement of vital spectroscopic parameters, such as air-broadening coefficients (γ_air), line intensities and self-broadening coefficients (γ_self) of various interference free lines (8 ≤ <em>J</em> ≤ 28) in the <em>P-</em> and <em>R-</em>branches of the hot band. The OA-ICOS absorption lines were modeled using the Voigt profile function to retrieve the parameters, which accurately reproduced the line shapes within the spectral noise level. The obtained γ_air were compared with empirical values present in HITRAN2020 and theoretical values in CDSD, showing mean discrepancies of about 3.20% and 1.25%, respectively. The retrieved line intensities and γ_self were also compared with previously reported values, revealing mean discrepancies of about 1.99% and 1.34%, respectively. Additionally, rotational dependency, the Einstein-<em>A</em>₂₁ coefficient, effective collision diameter and cross-sections for CO₂-CO₂ and CO₂-air binary systems have also been explored and presented. The molecular spectroscopic parameters retrieved in this study will find various applications in the field of atmospheric science, astrophysical science, and climate change research.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112049"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145045682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 new electronic transition of vanadium hydride: The C′5Δ–X5Δ (1,0) band","authors":"Kevin A. Tovar ,&nbsp;Thomas D. Varberg","doi":"10.1016/j.jms.2025.112051","DOIUrl":"10.1016/j.jms.2025.112051","url":null,"abstract":"<div><div>We report the observation and analysis of a new electronic transition in gas-phase vanadium hydride (VH), identified as the C′⁵Δ–X⁵Δ (1,0) band with an origin at 14,015 cm⁻¹ (714 nm). The spectrum was recorded by laser excitation spectroscopy, with laser-induced fluorescence detected to the X⁵Δ (<em>v</em> = 1) level. Dispersed fluorescence measurements enabled a detailed characterization of the vibrationally excited ground state, yielding a vibrational interval of Δ<em>G</em>_1/2 = 1606.6(2) cm⁻¹. Despite the presence of significant local perturbations—particularly in the Ω = 0 and 1 spin components of the C′⁵Δ state—a full rotational analysis of the spectrum using a Hund's case (a) Hamiltonian was achieved. Spectroscopic constants including rotational, spin–orbit, spin–rotation, and Λ-doubling parameters are reported for both the new C′⁵Δ state and the X⁵Δ (<em>v</em> = 1) level. Additionally, we observed a small local perturbation in the X⁵Δ₁ (<em>v</em> = 1) level near <em>J</em> = 9, attributed to homogeneous spin–orbit and heterogeneous L-uncoupling interactions with the previously analyzed A⁵Π (<em>v</em> = 0) state. An X⁵Δ ∼ A⁵Π coupled Hamiltonian was used to model this perturbation and yielded interaction parameters roughly consistent with semi-empirical estimates. This work represents only the second analyzed spectroscopic transition of gas-phase VH.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112051"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145105898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Corrigendum to “Oscillator strengths of the fundamental and overtone OH-stretching bands of tert-butyl hydroperoxide in gas phase” [J. Mol. Spectrosc. 409C (2025) 112009]","authors":"Casper Vindahl Jensen,&nbsp;Emil Vogt,&nbsp;Henrik G. Kjaergaard","doi":"10.1016/j.jms.2025.112039","DOIUrl":"10.1016/j.jms.2025.112039","url":null,"abstract":"","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112039"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Study on two-stage concentration detection algorithm based on UV-DOAS: For mixed gas of NO and SO2","authors":"Bo Peng ,&nbsp;Haiwang Liu ,&nbsp;Anran Zhang ,&nbsp;Lei Zheng ,&nbsp;Qi Deng ,&nbsp;Mi Zhu ,&nbsp;Ningsheng Liao ,&nbsp;Zhen Tang ,&nbsp;Ye Tao","doi":"10.1016/j.jms.2025.112057","DOIUrl":"10.1016/j.jms.2025.112057","url":null,"abstract":"<div><div>Nitric oxide (NO) and sulfur dioxide (SO₂) are common atmospheric pollutants. Monitoring these gases from fixed-source emissions is crucial for environmental assessments and air quality control. To address spectral overlap issues in the ultraviolet differential absorption spectra of NO and SO₂ mixed gas, this study proposes a two-stage deep learning algorithm based on bidirectional long short-term memory network (Bi-LSTM) combined with attention mechanism. First, frequency domain filtering is applied to the differential optical density (DOD) signal of the mixed gas (200–230 nm wavelength range) to remove high-frequency noise. Then, the spectral separation model decomposes the filtered signal into single-component DOD for NO and SO₂. Finally, a dedicated single-component concentration detection model is used to detect the concentration from its respective DOD. The results demonstrate that the proposed two-stage algorithm resolves mutual interference between SO₂ and NO and effectively separated the DOD of two single-component gases. It achieves superior concentration detection precision compared to traditional segmented method and one-stage detection methods. For the concentration detection of mixed gas, the detection limits for SO₂ and NO are 0.06 ppm and 0.16 ppm, respectively, with corresponding uncertainties of 0.31 % and 0.78 %. This study is expected to be widely applied in the field of multi-component gas detection, contributing to public health and environmental protection.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112057"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Study on the spectral characteristics for singlet states transitions of MgO","authors":"Junxia Cheng ,&nbsp;Bo Tian ,&nbsp;Zixin Zhang ,&nbsp;Tian Bai ,&nbsp;Jia Wang ,&nbsp;Shenjiang Wu","doi":"10.1016/j.jms.2025.112055","DOIUrl":"10.1016/j.jms.2025.112055","url":null,"abstract":"<div><div>The spectral radiation characteristics of metal oxides of diatomic molecules are particularly important for celestial detection, target identification and tracking, combustion control and diagnosis, thermal design of protective systems, etc. Ultraviolet spectrum is a way of energy transfer, and it is also a way of signal transmission, which is very important in many fields of basic research. This paper mainly studies the transition spectra of optical material MgO under ultraviolet transitions. Potential energy curves and transition dipole moments were investigated, which was combined to obtain spectral parameters such as transition probability, energy level lifetime, wavelength and intensity of transition systems. The high temperature spectral were provided and compared of different transition. These studies provide more theoretical basis and experimental reference for the study of UV transition spectral characteristics of metal molecules.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112055"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145576362","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Rotational spectroscopy, quadrupole coupling and unusual quartic centrifugal distortion constants of 1,1-dichloro-1-silacyclopent-2-ene","authors":"Alexander R. Davies ,&nbsp;Nicole T. Moon ,&nbsp;Amanda J. Duerden ,&nbsp;Thomas M.C. McFadden ,&nbsp;Gamil A. Guirgis ,&nbsp;G.S. Grubbs II","doi":"10.1016/j.jms.2025.112038","DOIUrl":"10.1016/j.jms.2025.112038","url":null,"abstract":"<div><div>The ground state rotational spectrum of 1,1-dichloro-1-silacyclopent-2-ene has been recorded using chirped-pulse Fourier transform microwave spectroscopy. A planar ring-structure in the ground vibrational state is supported by the rotational spectrum, but particularly by the analysis of the sometimes-complicated hyperfine splitting and isotopic substitution. Furthermore, fitting the rotational spectrum to a Watson S-reduced Hamiltonian in the I^<em>r</em> representation yields a negative value of <em>D</em>_<em>J</em>, which is in agreement with quantum chemical calculation. In addition, the quadrupole coupling is considered and some structural information is presented — both compare well to expectations from other related systems and quantum chemical calculation.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112038"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Updated line list for the principal isotopologue of carbon monoxide","authors":"Vladimir G. Ushakov,&nbsp;Emile S. Medvedev","doi":"10.1016/j.jms.2025.112037","DOIUrl":"10.1016/j.jms.2025.112037","url":null,"abstract":"<div><div>The line list for the principal isotopologue of CO calculated earlier by the present authors (Medvedev, 2022), (Ushakov, 2022) with the irregular dipole-moment function (DMF) is updated with use of the recent high-precision measurements in the 3-0 (Bielska et al., 2022, Hodges et al., 2025) and 7-0 (Balashov et al., 2023) bands. The new data came in contradiction with the experimental data on the 1-0 band (Zou and Varanasi, 2002, Devi et al., 2018). Therefore, we performed fitting several model DMFs to the modified original data set of Meshkov et al. (2022) by including the new above-referenced data and by excluding the data for the 1-0 band. The updated line list is calculated with the irregular DMF. In particular, excellent agreement with recent high-level <em>ab initio</em> calculations on the 3-0 band (Bielska et al., 2022) is emphasized and predictions for the 1-0 and 8-0 bands are outlined. In the new update of the HITRAN database (Gordon et al., 2025) new high-precision measurements in the cold and hot fundamental bands are announced. When these data are published, they will be compared with the predictions of our new line list.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112037"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144895661","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Investigating the temperature dependence of photoelectron spectra in KArn clusters: Insights into stable structures and spectroscopic properties","authors":"Slim Awali ,&nbsp;Salem Naili ,&nbsp;Jamila Dhiflaoui ,&nbsp;Hamid Berriche ,&nbsp;Abdelaziz Bouazizi","doi":"10.1016/j.jms.2025.112032","DOIUrl":"10.1016/j.jms.2025.112032","url":null,"abstract":"<div><div>In this article, we investigate the temperature dependence of the photoelectron spectrum of a potassium atom adsorbed on argon clusters <span><math><msub><mrow><mtext>Ar</mtext></mrow><mrow><mi>n</mi></mrow></msub></math></span> (n <span><math><mrow><mo>=</mo><mn>1</mn><mo>−</mo><mn>10</mn></mrow></math></span>). We employ a combined Monte Carlo (MC) method with basin-hopping global optimization to simulate the geometries of the argon clusters in the excited 4p state at temperature <span><math><mi>T</mi></math></span>. Our ab initio model utilizes appropriate pseudopotentials to replace the core electrons of <span><math><msup><mrow><mtext>K</mtext></mrow><mrow><mo>+</mo></mrow></msup></math></span> and all electrons of the argon atoms, along with core polarization potentials. Electronic energies and transition dipole moments are calculated for each selected geometry, enabling us to simulate the photoelectron spectrum. Our results highlight the significant impact of temperature on the spectral characteristics of photoelectrons emitted from the <span><math><mrow><mi>K</mi><mtext>Ar</mtext></mrow></math></span> system. At a temperature of 5 K, we observe that the stable structures better reproduce the experimental photoelectron spectra. As the temperature increases, we observe broadening and shifting of the spectral peaks, suggesting the successive evaporation of argon atoms. Additionally, the influence of spin–orbit coupling is examined, which may also affect the spectral features and the dynamics following excitation.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112032"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144916253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Corrigendum to “Impact of the metal ion and microsolvation on the structure and vibrations in a small model peptide” [J. Mol. Spectrosc. 410 (2025) 112021]","authors":"K.A.E. Meyer,&nbsp;E. Garand","doi":"10.1016/j.jms.2025.112036","DOIUrl":"10.1016/j.jms.2025.112036","url":null,"abstract":"","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112036"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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":"Corrigendum to “Oscillator strengths of the fundamental and overtone OH-stretching bands of tert-butyl hydroperoxide in gas phase” [J. Mol. Spectrosc. 409 (2025) 112009]","authors":"Casper Vindahl Jensen,&nbsp;Emil Vogt,&nbsp;Henrik G. Kjaergaard","doi":"10.1016/j.jms.2025.112052","DOIUrl":"10.1016/j.jms.2025.112052","url":null,"abstract":"","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112052"},"PeriodicalIF":1.3,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145690774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}