Journal of Molecular Spectroscopy最新文献

CO2-broadening coefficients in the ν1 + ν2 and ν2 + ν3 bands of H2S H2S ν1 + ν2和ν2 + ν3波段的co2展宽系数

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-02-01 Epub Date: 2026-02-06 DOI: 10.1016/j.jms.2026.112080

T.M. Petrova, A.M. Solodov, A.A. Solodov, V.M. Deichuli, N.N. Lavrentieva, A.S. Dudaryonok, T.A. Nevzorova

引用次数: 0

Landé factors for selected levels of the e 6Π and a 6Δ states of FeH 土地因素的选择水平的e 6Π和一个6Δ FeH状态

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-02-01 Epub Date: 2026-02-13 DOI: 10.1016/j.jms.2026.112081

A.J. Ross , P. Crozet , A.G. Adam , T.E. Blackmore , D.W. Tokaryk

{"title":"Landé factors for selected levels of the e 6Π and a 6Δ states of FeH","authors":"A.J. Ross , P. Crozet , A.G. Adam , T.E. Blackmore , D.W. Tokaryk","doi":"10.1016/j.jms.2026.112081","DOIUrl":"10.1016/j.jms.2026.112081","url":null,"abstract":"<div><div>We investigate the Zeeman effect in the 0-0 band of the e <math><mrow><msup><mrow></mrow><mrow><mn>6</mn></mrow></msup><mi>Δ</mi></mrow></math> system of FeH, producing the molecule at near-ambient temperatures and recording Doppler-limited laser excitation spectra, using selective detection. We provide a set of effective Landé factors for the three lowest spin components of both states, extracted from the analysis of partially-resolved Zeeman patterns seen in magnetic flux densities of 0.4 –0.7 T. Landé factors in the upper state show strong variations with parity, unlike the lower state level, which is close to having a single electronic configuration. Landé factors for two Fe(I) lines at 18611.635 cm<math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math> and 19573.056 cm<math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math>, recorded for magnetic flux density calibration, have been refined in the process.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"416 ","pages":"Article 112081"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147423541","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

Measurements of infrared absorption cross-sections for chloroiodomethane and 2-iodopropane from 305 to 340 K 305 ~ 340 K范围内氯碘甲烷和2-碘丙烷红外吸收截面的测量

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-02-01 Epub Date: 2026-02-03 DOI: 10.1016/j.jms.2026.112070

Muhammad Osama Ishtiak , Orfeo Colebatch , Karine Le Bris , Paul J. Godin , Kimberly Strong

{"title":"Measurements of infrared absorption cross-sections for chloroiodomethane and 2-iodopropane from 305 to 340 K","authors":"Muhammad Osama Ishtiak , Orfeo Colebatch , Karine Le Bris , Paul J. Godin , Kimberly Strong","doi":"10.1016/j.jms.2026.112070","DOIUrl":"10.1016/j.jms.2026.112070","url":null,"abstract":"<div><div>Iodocarbons, such as chloroiodomethane (CH2ICl) and 2-iodopropane ( <figure><img></figure> ), contribute to the cycling of iodine between the ocean and the atmosphere. Atmospheric iodine can lead to the formation of atmospheric aerosol and contribute to ozone loss. Chloroiodomethane and 2-iodopropane, in particular, are produced from biogenic sources, such as marine algae, and, together with other methylated halogens, have been proposed as capstone biosignatures to help confirm the presence of the primary biosignatures oxygen and methane. There exist limited infrared spectral data for both these compounds; we provide absorption cross-sections between 305 and 340 K at 0.01 cm<math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math> resolution in the range 535–1600 and 850–1600 cm<math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math> for chloroiodomethane and 2-iodopropane, respectively. These are the first infrared cross-section measurements of chloroiodomethane, to our knowledge. Density functional theory calculations are performed to determine the optimal density functional-basis set pair for chloroiodomethane and 2-iodopropane calculations, and to supplement experimental data. Integrated cross-sections and radiative efficiency values are calculated using both experimental and density functional theory cross-sections to verify the accuracy of density functionals and to compare results with literature data. Neither of these metrics shows any trend in temperature, and both agree with values from literature and density functional theory. Our best estimate for the radiative efficiency is 0.036±0.008 and 0.031±0.007 W m−2 ppbv−1 for chloroiodomethane and 2-iodopropane, respectively.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"416 ","pages":"Article 112070"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147423539","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

Comprehensive analysis of the b4Σg‐‐a4Πu transition of O2+, dioxygen cation O2+、二氧阳离子b4Σg‐‐a4Πu跃迁的综合分析

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-02-01 Epub Date: 2026-03-04 DOI: 10.1016/j.jms.2026.112083

Nyla S. Woods , Leah C. O'Brien , Jack C. Harms , James J. O'Brien

{"title":"Comprehensive analysis of the b4Σg‐‐a4Πu transition of O2+, dioxygen cation","authors":"Nyla S. Woods , Leah C. O'Brien , Jack C. Harms , James J. O'Brien","doi":"10.1016/j.jms.2026.112083","DOIUrl":"10.1016/j.jms.2026.112083","url":null,"abstract":"<div><div>O2+ molecules were produced in an electric discharge with approximately 1 Torr total pressure of molecular oxygen. Emission from an oxygen discharge was recorded from 10,000–25,000 cm−1 using a Bruker IFS 125 M Fourier transform spectrometer. Twenty vibrational bands were observed in the O2+ b 4Σg− – a 4Πu spectrum and analyzed. Vibrational quantum levels v″ = 0 thru 6 were observed for the a 4Πu lower state, while v' = 0–3 were observed in the b 4Σg− upper state: rotational quantum values ranged from J = 0.5 thru 39.5. A few individual band-by-band fits were completed, then these were merged into an initial Dunham fit programmed within PGOPHER. The Dunham fit was used to identify additional vibrational bands, and the Dunham constants were updated as additional vibrational bands were included. Line positions of the (4,4), (4,5), and (5,5) vibrational bands from a 1980 photoframentation spectroscopy experiment were included for completeness. Dunham constants are reported for both electronic states. The fitted molecular constants are compared with those from the previous literature and with those from recent high-level ab initio calculations.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"416 ","pages":"Article 112083"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147423542","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

Testing the photostability of 1-Cyanonaphthalene-(H2O)1,2 complexes to predict their resistance to the interstellar radiation field 测试1-氰萘-(H2O)1,2配合物的光稳定性，预测其对星际辐射场的抗性

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-02-01 Epub Date: 2026-02-03 DOI: 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

{"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-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.</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}

引用次数: 0

Electric dipole forbidden, quadrupole allowed transitions in the pure rotational spectrum of cyclopropylchloromethyldifluorosilane 电偶极子禁止，四极子允许环丙基氯甲基二氟硅烷的纯旋转光谱转变

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-02-01 Epub Date: 2026-02-03 DOI: 10.1016/j.jms.2026.112079

Alexander R. Davies , Abanob G. Hanna , Alma Lutas , Gamil A. Guirgis , S.A. Cooke , G.S. Grubbs II

{"title":"Electric dipole forbidden, quadrupole allowed transitions in the pure rotational spectrum of cyclopropylchloromethyldifluorosilane","authors":"Alexander R. Davies , Abanob G. Hanna , Alma Lutas , Gamil A. Guirgis , S.A. Cooke , G.S. Grubbs II","doi":"10.1016/j.jms.2026.112079","DOIUrl":"10.1016/j.jms.2026.112079","url":null,"abstract":"<div><div>In a recent publication, some electric dipole forbidden, quadrupole allowed ΔJ = +2 and x-type transitions were observed in the chirped-pulse Fourier transform microwave spectrum of two conformations of cyclopropylchloromethyldifluorosilane. Many of these transitions arise from a handful of mixed states and mechanisms are proposed through which these transitions become weakly allowed. Observations of electric dipole forbidden, quadrupole allowed transitions in rotational spectra are unusual for molecules which contain a chlorine nucleus owing to the small quadrupole moment of 35Cl and 37Cl; thus, we believe we are the first to observe x-type transitions arising from perturbations caused by a chlorine nucleus. These transitions represent a breakdown of the meanings of the J, Ka and Kc quantum numbers, leaving only F as a “good” quantum number to describe the interacting states.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"416 ","pages":"Article 112079"},"PeriodicalIF":1.3,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147423540","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

High-accuracy solution of the rovibrational Schrödinger equation for triatomic molecules 三原子分子旋转振动Schrödinger方程的高精度解

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-01-01 Epub Date: 2025-12-22 DOI: 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

{"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<math><msup><mrow></mrow><mrow><mn>8</mn></mrow></msup></math> 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<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> 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<math><msup><mrow></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math> 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}

引用次数: 0

Fourier transform microwave spectrum of the CO-propylene oxide complex co -环氧丙烷配合物的傅里叶变换微波谱

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-01-01 Epub Date: 2025-11-09 DOI: 10.1016/j.jms.2025.112054

Yoshiyuki Kawashima , Eizi Hirota

{"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 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.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"415 ","pages":"Article 112054"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","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}

引用次数: 0

First high-resolution study of vanadium deuteride (VD): The C′5Δ–X5Δ (0,0) and (1,0) bands 氘化钒（VD）的首次高分辨率研究：C ' 5Δ-X5Δ（0,0）和（1,0）波段

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2026-01-01 Epub Date: 2025-11-29 DOI: 10.1016/j.jms.2025.112058

Nathan T. Brandes, Nicholas J. Ihrke, Thomas D. Varberg

{"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′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.</div></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"415 ","pages":"Article 112058"},"PeriodicalIF":1.3,"publicationDate":"2026-01-01","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}

引用次数: 0

Measurements of the microwave spectrum and calculations of the molecular structure for η4-butadiene osmium tricarbonyl 四丁二烯锇三羰基的微波光谱测量及分子结构计算

IF 1.3 4区物理与天体物理

Journal of Molecular Spectroscopy Pub Date : 2025-12-01 Epub Date: 2025-09-09 DOI: 10.1016/j.jms.2025.112050

Adam M. Daly , Stephen G. Kukolich

引用次数: 0