Pub Date : 2026-02-01DOI: 10.1016/j.jms.2026.112078
Ana Niedojadlo , Alejandro Gutierréz Quintanilla , Jordan Dezalay , Isabelle Couturier-Tamburelli , Juan Cruz Latorre , Meloottayil V. Vinitha , Anaïs Massaloux , Gustavo A. Pino , Jennifer A. Noble
The studies of spectroscopy, reactivity, and photochemistry of CN-substituted aromatic molecules have acquired particular relevance since their detection in TMC-1 in 2018. In this context, the REMPI spectroscopy of 1-cyanonaphthalene (1CNN) and its complexes with one (1CNN-W) and two (1CNN-W2) water molecules (W = H2O) was recorded and compared with theoretical calculations at the CAM-B3LYP/aug-cc-pVDZ level, validating the theoretical method and justifying its use in predicting some properties of the cationic species in their ground and excited electronic states. The adiabatic ionization potential (IPad) for 1CNN monomer was experimentally determined for the first time (8.432 eV) and agrees to well within 1% with the theoretical value (8.417 eV). Ionization thresholds for 1CNN-W and 1CNN-W2 complexes, as well as the water evaporation threshold in the cationic state of the latter complex, were also determined experimentally and were found to agree with the theoretical results to within 1%. Based on the available data, it is tentatively predicted that once 1CNN forms aggregates with ≥1 H2O molecules, these complexes will be ionized by Ly-α irradiation, but they will be stable in their cationic state.
{"title":"Testing the photostability of 1-Cyanonaphthalene-(H2O)1,2 complexes to predict their resistance to the interstellar radiation field","authors":"Ana Niedojadlo , Alejandro Gutierréz Quintanilla , Jordan Dezalay , Isabelle Couturier-Tamburelli , Juan Cruz Latorre , Meloottayil V. Vinitha , Anaïs Massaloux , Gustavo A. Pino , Jennifer A. Noble","doi":"10.1016/j.jms.2026.112078","DOIUrl":"10.1016/j.jms.2026.112078","url":null,"abstract":"<div><div>The studies of spectroscopy, reactivity, and photochemistry of CN-substituted aromatic molecules have acquired particular relevance since their detection in TMC-1 in 2018. In this context, the REMPI spectroscopy of 1-cyanonaphthalene (1CNN) and its complexes with one (1CNN-W) and two (1CNN-W<sub>2</sub>) water molecules (W = H<sub>2</sub>O) was recorded and compared with theoretical calculations at the CAM-B3LYP/aug-cc-pVDZ level, validating the theoretical method and justifying its use in predicting some properties of the cationic species in their ground and excited electronic states. The adiabatic ionization potential (IP<sub>ad</sub>) for 1CNN monomer was experimentally determined for the first time (8.432 eV) and agrees to well within 1% with the theoretical value (8.417 eV). Ionization thresholds for 1CNN-W and 1CNN-W<sub>2</sub> complexes, as well as the water evaporation threshold in the cationic state of the latter complex, were also determined experimentally and were found to agree with the theoretical results to within 1%. Based on the available data, it is tentatively predicted that once 1CNN forms aggregates with ≥1 H<sub>2</sub>O molecules, these complexes will be ionized by Ly-α irradiation, but they will be stable in their cationic state.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"416 ","pages":"Article 112078"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146135655","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}
Pub Date : 2026-01-01DOI: 10.1016/j.jms.2025.112068
Roman I. Ovsyannikov , Armando N. Perri , Irina I. Mizus , Jonathan Tennyson , Sergei N. Yurchenko , Alexander O. Mitrushchenkov , Nikolai F. Zobov , Mikhail A. Rogov , Oleg L. Polyansky
Modern meteorological studies and atmospheric monitoring are placing stringent requirements on the accuracy of high-resolution molecular spectroscopy at infrared and visible wavelengths. Experimental progress towards accurately determining infrared line centers to within kilohertz and line intensities to better than sub-promille accuracy requires corresponding progress in theoretical determinations. Recently, it has been demonstrated that modern rovibrational programs for diatomic molecules (DUO and LEVEL) can solve the Schrödinger equation with an accuracy of 1 part in 10 by analysis of numerical solutions of exactly solvable problems. The demand for such agreement in triatomic calculations is pressing. Nine to ten digit convergence for computed CO rovibrational energy levels is demonstrated herein using a variety of available variational nuclear motion programs based on the use of exact (within the Born–Oppenheimer approximation) kinetic energy operators. The programs DVR3D, in both Radau and Jacobi coordinates, EVEREST, RV3 and TROVE are compared. The agreement achieved corresponds to about 0.00005 cm which sets a new benchmark for accuracy. A comparison of DVR3D and EVEREST also shows agreement for computed Einstein A coefficients at the sub-percent level for the majority of transitions.
{"title":"High-accuracy solution of the rovibrational Schrödinger equation for triatomic molecules","authors":"Roman I. Ovsyannikov , Armando N. Perri , Irina I. Mizus , Jonathan Tennyson , Sergei N. Yurchenko , Alexander O. Mitrushchenkov , Nikolai F. Zobov , Mikhail A. Rogov , Oleg L. Polyansky","doi":"10.1016/j.jms.2025.112068","DOIUrl":"10.1016/j.jms.2025.112068","url":null,"abstract":"<div><div>Modern meteorological studies and atmospheric monitoring are placing stringent requirements on the accuracy of high-resolution molecular spectroscopy at infrared and visible wavelengths. Experimental progress towards accurately determining infrared line centers to within kilohertz and line intensities to better than sub-promille accuracy requires corresponding progress in theoretical determinations. Recently, it has been demonstrated that modern rovibrational programs for diatomic molecules (DUO and LEVEL) can solve the Schrödinger equation with an accuracy of 1 part in 10<span><math><msup><mrow></mrow><mrow><mn>8</mn></mrow></msup></math></span> by analysis of numerical solutions of exactly solvable problems. The demand for such agreement in triatomic calculations is pressing. Nine to ten digit convergence for computed CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> rovibrational energy levels is demonstrated herein using a variety of available variational nuclear motion programs based on the use of exact (within the Born–Oppenheimer approximation) kinetic energy operators. The programs DVR3D, in both Radau and Jacobi coordinates, EVEREST, RV3 and TROVE are compared. The agreement achieved corresponds to about 0.00005 cm<span><math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> <!--> <!-->which sets a new benchmark for accuracy. A comparison of DVR3D and EVEREST also shows agreement for computed Einstein A coefficients at the sub-percent level for the majority of transitions.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"415 ","pages":"Article 112068"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880974","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}
Pub Date : 2025-12-01DOI: 10.1016/j.jms.2025.112039
Casper Vindahl Jensen, Emil Vogt, Henrik G. Kjaergaard
{"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, Emil Vogt, 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}
Pub Date : 2025-12-01DOI: 10.1016/j.jms.2025.112036
K.A.E. Meyer, E. Garand
{"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, 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}
Pub Date : 2025-12-01DOI: 10.1016/j.jms.2025.112052
Casper Vindahl Jensen, Emil Vogt, Henrik G. Kjaergaard
{"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, Emil Vogt, 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}
Pub Date : 2025-11-29DOI: 10.1016/j.jms.2025.112058
Nathan T. Brandes, Nicholas J. Ihrke, Thomas D. Varberg
The first electronic spectrum of gas-phase vanadium monodeuteride (VD) has been recorded and analyzed, extending recent work on vanadium hydride (VH). Two vibrational bands of a parallel transition were observed and assigned as the C′5Δ–X5Δ (0,0) and (1,0) bands, with origins at 13,030 and 13,907 cm−1. High-resolution laser excitation spectra, supported by dispersed fluorescence measurements, permitted determination of rotational, spin–orbit, spin–rotation, and Λ-doubling constants for the X5Δ (v = 0–2) and C′5Δ (v = 0–1) states. The dispersed fluorescence spectra revealed the first two excited vibrational levels of the ground state, giving ωₑ = 1179.86(57) cm−1 and ωₑxₑ = 12.47(21) cm−1. Multiple local perturbations were identified in both upper-state vibrational levels and interpreted in terms of nearby Σ and orbitally degenerate states. Comparison with corresponding VH data confirmed isotopic scaling relations for rotational and fine-structure parameters, validating the assignments and effective-Hamiltonian analysis. These measurements complete the first systematic spectroscopic coverage of the 3d transition-metal hydrides, enabling direct isotopic comparisons across the series. They also provide new benchmark data for testing ab initio models and guiding future astronomical searches for VH and VD in cool stellar and substellar atmospheres.
{"title":"First high-resolution study of vanadium deuteride (VD): The C′5Δ–X5Δ (0,0) and (1,0) bands","authors":"Nathan T. Brandes, Nicholas J. Ihrke, Thomas D. Varberg","doi":"10.1016/j.jms.2025.112058","DOIUrl":"10.1016/j.jms.2025.112058","url":null,"abstract":"<div><div>The first electronic spectrum of gas-phase vanadium monodeuteride (VD) has been recorded and analyzed, extending recent work on vanadium hydride (VH). Two vibrational bands of a parallel transition were observed and assigned as the C′<sup>5</sup>Δ–X<sup>5</sup>Δ (0,0) and (1,0) bands, with origins at 13,030 and 13,907 cm<sup>−1</sup>. High-resolution laser excitation spectra, supported by dispersed fluorescence measurements, permitted determination of rotational, spin–orbit, spin–rotation, and Λ-doubling constants for the X<sup>5</sup>Δ (<em>v</em> = 0–2) and C′<sup>5</sup>Δ (<em>v</em> = 0–1) states. The dispersed fluorescence spectra revealed the first two excited vibrational levels of the ground state, giving <em>ω</em>ₑ = 1179.86(57) cm<sup>−1</sup> and <em>ω</em>ₑ<em>x</em>ₑ = 12.47(21) cm<sup>−1</sup>. Multiple local perturbations were identified in both upper-state vibrational levels and interpreted in terms of nearby Σ and orbitally degenerate states. Comparison with corresponding VH data confirmed isotopic scaling relations for rotational and fine-structure parameters, validating the assignments and effective-Hamiltonian analysis. These measurements complete the first systematic spectroscopic coverage of the 3d transition-metal hydrides, enabling direct isotopic comparisons across the series. They also provide new benchmark data for testing ab initio models and guiding future astronomical searches for VH and VD in cool stellar and substellar atmospheres.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"415 ","pages":"Article 112058"},"PeriodicalIF":1.3,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145658763","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}
Pub Date : 2025-11-10DOI: 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.
{"title":"Study on two-stage concentration detection algorithm based on UV-DOAS: For mixed gas of NO and SO2","authors":"Bo Peng , Haiwang Liu , Anran Zhang , Lei Zheng , Qi Deng , Mi Zhu , Ningsheng Liao , Zhen Tang , 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 SO<sub>2</sub> 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":"2025-11-10","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}
Pub Date : 2025-11-09DOI: 10.1016/j.jms.2025.112054
Yoshiyuki Kawashima , Eizi Hirota
The rotational spectrum of the carbon monoxide-propylene oxide (CO-PO) complex was measured in the frequency region from 5 up to 24 GHz by Fourier transform microwave spectroscopy. For the normal species 55 a-type and 19 c-type transitions were observed, while b-type transition was not observed. Enriched 13CO and C18O samples were employed to record a-type and c-type transitions for the complexes with the respective isotopologues CO bound to PO. All the observed transition frequencies were analyzed for the normal species using a CH3 group internal rotation and overall rotation Hamiltonian. The potential barrier height V3 to internal rotation of the CH3 group was determined to be 855.07 (81) cm−1. The rotational constants derived for CO-PO complex led to the structure in which the CO moiety was located in one side of the PO ether plane opposite to that of the CH3 group, namely an anti-conformer. The intermolecular bonding of CO-PO was found to be stronger to that of Ar-PO and weaker than that of CO2-PO; by assuming a Lennard-Jones-type potential, the force constant of the van der Waals stretching mode and the dissociation energy were estimated to be 2.7 Nm−1 and 3.4 kJmol−1, respectively.
{"title":"Fourier transform microwave spectrum of the CO-propylene oxide complex","authors":"Yoshiyuki Kawashima , Eizi Hirota","doi":"10.1016/j.jms.2025.112054","DOIUrl":"10.1016/j.jms.2025.112054","url":null,"abstract":"<div><div>The rotational spectrum of the carbon monoxide-propylene oxide (CO-PO) complex was measured in the frequency region from 5 up to 24 GHz by Fourier transform microwave spectroscopy. For the normal species 55 <em>a</em>-type and 19 <em>c</em>-type transitions were observed, while <em>b</em>-type transition was not observed. Enriched <sup>13</sup>CO and C<sup>18</sup>O samples were employed to record <em>a</em>-type and <em>c</em>-type transitions for the complexes with the respective isotopologues CO bound to PO. All the observed transition frequencies were analyzed for the normal species using a CH<sub>3</sub> group internal rotation and overall rotation Hamiltonian. The potential barrier height <em>V</em><sub>3</sub> to internal rotation of the CH<sub>3</sub> group was determined to be 855.07 (81) cm<sup>−1</sup>. The rotational constants derived for CO-PO complex led to the structure in which the CO moiety was located in one side of the PO ether plane opposite to that of the CH<sub>3</sub> group, namely an <em>anti</em>-conformer. The intermolecular bonding of CO-PO was found to be stronger to that of Ar-PO and weaker than that of CO<sub>2</sub>-PO; by assuming a Lennard-Jones-type potential, the force constant of the van der Waals stretching mode and the dissociation energy were estimated to be 2.7 Nm<sup>−1</sup> and 3.4 kJmol<sup>−1</sup>, respectively.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"415 ","pages":"Article 112054"},"PeriodicalIF":1.3,"publicationDate":"2025-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145734864","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}
High-resolution rovibrational spectroscopy of the ν1 (1000 ← 0000) band of 14N15N16O has been performed using a quantum cascade laser–based cavity ring-down spectrometer (QCL-CRDS) operating in the 7.8 μm mid-infrared region. The first experimental air- and self-broadening coefficients for 32 transitions are presented, showing a distinct rotational dependence. Collisional dynamics were further examined through effective collision parameters, including collision cross sections, collision diameters, and collision relaxation times for the probed transitions. A systematic, J-dependent analysis on the binary collisional perturbation phenomena facilitated elucidation of the foreign molecular and self-interaction mechanisms. Line intensities were measured for 32 transitions. Notably, five high-J R-branch lines (R70, R71, R72, R78, R79) were measured for the first time, and a systematic rotational dependence was demonstrated. For these transitions, Einstein A coefficients, oscillator strengths, and transition dipole moments were derived, and Herman–Wallis coefficients describing rovibrational interaction were evaluated. Together, these quantified parameters deepen our comprehension of the rovibrational interaction mechanisms in this linear non-centrosymmetric molecule. The spectroscopic constants, such as band center, rotational constant, and centrifugal distortion constant corresponding to this vibrational band, were also calculated. These detailed molecular parameter quantifications and spectroscopic investigations are significant for isotopic studies of nitrous oxide and have important implications for atmospheric and astrophysical research.
{"title":"High-resolution cavity ring-down spectroscopic investigation of the fundamental symmetric stretch (ν1) band of 14N15N16O isotopologue in the 7.8 μm mid-IR region","authors":"Soumyadipta Chakraborty, Indrayani Patra, Arup Biswas, Manik Pradhan","doi":"10.1016/j.jms.2025.112056","DOIUrl":"10.1016/j.jms.2025.112056","url":null,"abstract":"<div><div>High-resolution rovibrational spectroscopy of the ν<sub>1</sub> (10<sup>0</sup>0 ← 00<sup>0</sup>0) band of <sup>14</sup>N<sup>15</sup>N<sup>16</sup>O has been performed using a quantum cascade laser–based cavity ring-down spectrometer (QCL-CRDS) operating in the 7.8 μm mid-infrared region. The first experimental air- and self-broadening coefficients for 32 transitions are presented, showing a distinct rotational dependence. Collisional dynamics were further examined through effective collision parameters, including collision cross sections, collision diameters, and collision relaxation times for the probed transitions. A systematic, <em>J</em>-dependent analysis on the binary collisional perturbation phenomena facilitated elucidation of the foreign molecular and self-interaction mechanisms. Line intensities were measured for 32 transitions. Notably, five high-<em>J</em> R-branch lines (R70, R71, R72, R78, R79) were measured for the first time, and a systematic rotational dependence was demonstrated. For these transitions, Einstein A coefficients, oscillator strengths, and transition dipole moments were derived, and Herman–Wallis coefficients describing rovibrational interaction were evaluated. Together, these quantified parameters deepen our comprehension of the rovibrational interaction mechanisms in this linear non-centrosymmetric molecule. The spectroscopic constants, such as band center, rotational constant, and centrifugal distortion constant corresponding to this vibrational band, were also calculated. These detailed molecular parameter quantifications and spectroscopic investigations are significant for isotopic studies of nitrous oxide and have important implications for atmospheric and astrophysical research.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"413 ","pages":"Article 112056"},"PeriodicalIF":1.3,"publicationDate":"2025-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525400","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}
Pub Date : 2025-11-04DOI: 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.
{"title":"Study on the spectral characteristics for singlet states transitions of MgO","authors":"Junxia Cheng , Bo Tian , Zixin Zhang , Tian Bai , Jia Wang , 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":"2025-11-04","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}
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