Journal of Molecular Spectroscopy最新文献

英文中文

Off-axis integrated cavity output spectroscopic study of 31112–01101 band of CO2 in 1.57 μm spectral region CO2在1.57 μm光谱区31112-01101波段的离轴集成腔输出光谱研究

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-09-04 DOI: 10.1016/j.jms.2025.112049

Ayan Kumar Pal , Naveen Kumar

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 P- and R-branches of the weak 31112–01101 band (f-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 ≤ J ≤ 28) in the P- and R-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-A₂₁ 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.

温室气体及其光谱参数的近红外实验研究在大气科学、天体物理学和气候变化研究领域有着广泛的应用。二氧化碳（CO2）是一种重要的温室气体，由于其在气候变化以及大气和天体物理科学中的关键作用，一直是各种光谱研究的主题。本文研究了CO2在1.57 μm光谱区31112-01101弱波段（f对称）的P支和r支的反振动谱线。研究采用高灵敏度离轴集成腔输出光谱（OA-ICOS）与连续波外腔二极管激光器（CW-ECDL）光源耦合进行。重点研究了热带P和r分支中各种无干扰谱线（8≤J≤28）的空气展宽系数（γair）、谱线强度和自展宽系数（γself）等重要光谱参数的实验测量。利用Voigt剖面函数对OA-ICOS吸收谱线进行建模，提取参数，准确再现了光谱噪声水平内的吸收谱线形状。将所得的γ - air与HITRAN2020中的经验值和CDSD中的理论值进行比较，平均差异分别约为3.20%和1.25%。将检索到的线强度和γself与先前报道的值进行比较，发现平均差异分别约为1.99%和1.34%。此外，还探讨了CO2-CO2和co2 -空气二元系统的旋转依赖性、Einstein-A21系数、有效碰撞直径和横截面。本研究获取的分子光谱参数将在大气科学、天体物理科学、气候变化研究等领域得到广泛应用。

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引用次数: 0

A new electronic transition of vanadium hydride: The C′5Δ–X5Δ (1,0) band 氢化钒的一个新的电子跃迁：C ' 5Δ-X5Δ（1,0）带

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-09-10 DOI: 10.1016/j.jms.2025.112051

Kevin A. Tovar , Thomas D. Varberg

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 (v = 1) level. Dispersed fluorescence measurements enabled a detailed characterization of the vibrationally excited ground state, yielding a vibrational interval of ΔG_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 (v = 1) level. Additionally, we observed a small local perturbation in the X⁵Δ₁ (v = 1) level near J = 9, attributed to homogeneous spin–orbit and heterogeneous L-uncoupling interactions with the previously analyzed A⁵Π (v = 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.

我们报道了对气相氢化钒（VH）中一个新的电子跃迁的观察和分析，该跃迁被确定为C ' 5Δ-X5Δ（1,0）带，其起源为14,015 cm−1 （714 nm）。用激光激发光谱法记录光谱，激光诱导荧光检测到X5Δ （v = 1）级。分散荧光测量使振动激发基态的详细表征，产生的振动间隔ΔG1/2 = 1606.6(2) cm−1。尽管存在显著的局部扰动，特别是在C ' 5Δ态的Ω = 0和1自旋分量中，使用洪德情况(a)哈密顿量对光谱进行了全面的旋转分析。本文报道了新的C ' 5Δ态和X5Δ （v = 1）能级的光谱常数，包括旋转、自旋轨道、自旋旋转和Λ-doubling参数。此外，我们在J = 9附近的X5Δ 1 （v = 1）能级观察到一个小的局部扰动，这归因于与先前分析的A5Π （v = 0）态的均匀自旋轨道和非均匀l -解耦相互作用。使用X5Δ ~ A5Π耦合哈密顿量来模拟这种扰动，并得到与半经验估计大致一致的相互作用参数。这项工作只代表了第二次分析气相VH的光谱转变。

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引用次数: 0

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] “过氧化叔丁基在气相中oh -伸展带的基音和泛音振荡强度”的勘误[J]。Mol. Spectrosc. 409C (2025) 112009]

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-09-26 DOI: 10.1016/j.jms.2025.112039

Casper Vindahl Jensen, Emil Vogt, Henrik G. Kjaergaard

引用次数: 0

Study on two-stage concentration detection algorithm based on UV-DOAS: For mixed gas of NO and SO2 基于UV-DOAS的NO和SO2混合气体两级浓度检测算法研究

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-11-10 DOI: 10.1016/j.jms.2025.112057

Bo Peng , Haiwang Liu , Anran Zhang , Lei Zheng , Qi Deng , Mi Zhu , Ningsheng Liao , Zhen Tang , Ye Tao

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.

一氧化氮（NO）和二氧化硫（so2）是常见的大气污染物。监测固定源排放的这些气体对于环境评估和空气质量控制至关重要。针对NO和SO₂混合气体紫外差异吸收光谱中的光谱重叠问题，本研究提出了一种基于双向长短期记忆网络（Bi-LSTM）结合注意机制的两阶段深度学习算法。首先，对混合气体（200 ~ 230 nm波长范围）的差分光密度（DOD）信号进行频域滤波，去除高频噪声；然后，光谱分离模型将滤波后的信号分解为NO和so2的单分量DOD。最后，使用专用的单组分浓度检测模型从其各自的DOD检测浓度。结果表明，该两阶段算法解决了so2和NO之间的相互干扰，有效地分离了两种单组分气体的DOD。与传统的分段法和一级检测方法相比，具有更高的浓度检测精度。混合气体的浓度检测，SO2和NO的检出限分别为0.06 ppm和0.16 ppm，不确定度分别为0.31%和0.78%。该研究有望在多组分气体检测领域得到广泛应用，为公众健康和环境保护做出贡献。

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引用次数: 0

Study on the spectral characteristics for singlet states transitions of MgO MgO单线态跃迁的光谱特性研究

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-11-04 DOI: 10.1016/j.jms.2025.112055

Junxia Cheng , Bo Tian , Zixin Zhang , Tian Bai , Jia Wang , Shenjiang Wu

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.

双原子分子金属氧化物的光谱辐射特性对天体探测、目标识别与跟踪、燃烧控制与诊断、防护系统热设计等具有重要意义。紫外光谱是能量传递的一种方式，也是信号传输的一种方式，在许多基础研究领域中占有重要地位。本文主要研究了光学材料MgO在紫外跃迁下的跃迁光谱。通过对势能曲线和跃迁偶极矩的研究，得到了跃迁系统的跃迁概率、能级寿命、波长和强度等光谱参数。给出了不同转变的高温光谱，并对其进行了比较。这些研究为金属分子紫外跃迁光谱特性的研究提供了更多的理论依据和实验参考。

引用次数: 0

Rotational spectroscopy, quadrupole coupling and unusual quartic centrifugal distortion constants of 1,1-dichloro-1-silacyclopent-2-ene 1,1-二氯-1-硅环戊烯的旋转光谱、四极耦合和异常的四次离心畸变常数

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-08-25 DOI: 10.1016/j.jms.2025.112038

Alexander R. Davies , Nicole T. Moon , Amanda J. Duerden , Thomas M.C. McFadden , Gamil A. Guirgis , G.S. Grubbs II

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^r representation yields a negative value of D_J, 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.

用啁啾脉冲傅立叶变换微波光谱法记录了1,1-二氯-1-硅环-2-烯的基态旋转光谱。旋转谱支持了在地面振动状态下的平面环结构，特别是对有时复杂的超精细分裂和同位素取代的分析。此外，将旋转谱拟合到Ir表示中的沃森s -约简哈密顿量会产生负的DJ值，这与量子化学计算一致。此外，还考虑了四极耦合，并给出了一些结构信息，两者都与其他相关系统和量子化学计算的期望相比较。

引用次数: 0

Updated line list for the principal isotopologue of carbon monoxide 更新了一氧化碳主要同位素物的清单

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-08-22 DOI: 10.1016/j.jms.2025.112037

Vladimir G. Ushakov, Emile S. Medvedev

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 ab initio 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.

本文作者（Medvedev, 2022）、（Ushakov, 2022）利用不规则偶极矩函数（DMF）计算出的CO主同位素谱线列表，使用最近在3-0波段（Bielska等人，2022年，Hodges等人，2025年）和7-0波段（Balashov等人，2023年）进行的高精度测量进行了更新。新数据与1-0波段的实验数据相矛盾（Zou和Varanasi， 2002, Devi et al., 2018）。因此，我们对Meshkov et al.（2022）修改后的原始数据集进行了几个模型dmf的拟合，包括新的上述参考数据，并排除了1-0波段的数据。用不规则DMF计算更新后的行表。特别强调了与最近在3-0波段的高级从头计算（Bielska et al., 2022）的良好一致性，并概述了1-0和8-0波段的预测。在最新更新的HITRAN数据库（Gordon et al., 2025）中，宣布了在冷和热基本波段进行的新的高精度测量。当这些数据公布后，它们将与我们的新产品线列表的预测进行比较。

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引用次数: 0

Investigating the temperature dependence of photoelectron spectra in KArn clusters: Insights into stable structures and spectroscopic properties 研究KArn簇中光电子能谱的温度依赖性：对稳定结构和光谱性质的见解

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-08-07 DOI: 10.1016/j.jms.2025.112032

Slim Awali , Salem Naili , Jamila Dhiflaoui , Hamid Berriche , Abdelaziz Bouazizi

In this article, we investigate the temperature dependence of the photoelectron spectrum of a potassium atom adsorbed on argon clusters

{Ar}_{n}

= 1 - 10

). 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

T

. Our ab initio model utilizes appropriate pseudopotentials to replace the core electrons of

K^{+}

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

K Ar

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.

在本文中，我们研究了吸附在氩簇Arn （n =1−10）上的钾原子的光电子能谱的温度依赖性。我们采用蒙特卡罗（MC）方法和跳槽全局优化来模拟温度t下4p激发态氩簇的几何形状。我们的从头算模型利用适当的伪势来取代K+的核心电子和氩原子的所有电子，以及核心极化势。电子能量和跃迁偶极矩为每个选择的几何计算，使我们能够模拟光电子能谱。我们的结果强调了温度对KAr系统发射的光电子光谱特性的显著影响。在5 K的温度下，我们观察到稳定的结构能更好地再现实验光电子能谱。随着温度的升高，我们观察到光谱峰的展宽和移动，表明氩原子的连续蒸发。此外，研究了自旋-轨道耦合的影响，它也可能影响谱特征和激发后的动力学。

{"title":"Investigating the temperature dependence of photoelectron spectra in KArn clusters: Insights into stable structures and spectroscopic properties","authors":"Slim Awali , Salem Naili , Jamila Dhiflaoui , Hamid Berriche , 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}

引用次数: 0

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] 金属离子和微溶剂化对小模型肽结构和振动的影响[J]。生物化学学报，2010 (5):387 - 391 [j]

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-08-06 DOI: 10.1016/j.jms.2025.112036

K.A.E. Meyer, E. Garand

引用次数: 0

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] “过氧化叔丁基在气相中oh -伸展带的基音和泛音振荡强度”的勘误[J]。Mol. Spectrosc. 409 (2025) 112009]

IF 1.3 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal of Molecular Spectroscopy

Pub Date : 2025-12-01 Epub Date: 2025-10-09 DOI: 10.1016/j.jms.2025.112052

Casper Vindahl Jensen, Emil Vogt, Henrik G. Kjaergaard

引用次数: 0

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