Journal of Molecular Spectroscopy最新文献

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Ro-vibrational spectra of CC stretching modes of C3H+ and HC3O+ C3H+和hc30 +的CC拉伸模式的反振动谱
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.jms.2023.111840
Marcel Bast , Julian Böing , Thomas Salomon , Sven Thorwirth , Oskar Asvany , Mathias Schäfer , Stephan Schlemmer
{"title":"Ro-vibrational spectra of CC stretching modes of C3H+ and HC3O+","authors":"Marcel Bast ,&nbsp;Julian Böing ,&nbsp;Thomas Salomon ,&nbsp;Sven Thorwirth ,&nbsp;Oskar Asvany ,&nbsp;Mathias Schäfer ,&nbsp;Stephan Schlemmer","doi":"10.1016/j.jms.2023.111840","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111840","url":null,"abstract":"<div><p>The carbon-rich molecular ions C<sub>3</sub>H<sup>+</sup> and HC<sub>3</sub>O<sup>+</sup> have been studied for the first time at high spectral resolution in the <span><math><mrow><mn>5</mn><mspace></mspace><mi>μ</mi><mi>m</mi></mrow></math></span> wavelength regime employing leak-out spectroscopy of their <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> (C<sub>3</sub>H<sup>+</sup>) and <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> (HC<sub>3</sub>O<sup>+</sup>) vibrational fundamentals. All measurements were performed in a newly built cryogenic 22-pole ion trap apparatus, the COLtrap II instrument. Besides the action spectroscopic characterization the new measurements have also been used towards optimization and an improved understanding of the leak-out process via a semi-quantitative kinetics model for which some rates are determined or estimated and rationalized.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"398 ","pages":"Article 111840"},"PeriodicalIF":1.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0022285223001054/pdfft?md5=5c1d032b5c3187a00d5bedd92ca59b6c&pid=1-s2.0-S0022285223001054-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92100878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Observation and assignment of a high-resolution FTIR-spectrum of T216O, DT16O and HT16O in the range of 4300 to 4700cm−1 T216O、DT16O和HT16O在4300 ~ 4700cm−1范围内的高分辨率ftir光谱的观测和分配
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.jms.2023.111859
Valentin Hermann , Anne Freise , Magnus Schlösser , Frank Hase , Johannes Orphal
{"title":"Observation and assignment of a high-resolution FTIR-spectrum of T216O, DT16O and HT16O in the range of 4300 to 4700cm−1","authors":"Valentin Hermann ,&nbsp;Anne Freise ,&nbsp;Magnus Schlösser ,&nbsp;Frank Hase ,&nbsp;Johannes Orphal","doi":"10.1016/j.jms.2023.111859","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111859","url":null,"abstract":"<div><p>In the range of <span><math><mrow><mn>4300</mn></mrow></math></span> to <span><math><mrow><mtext>4700</mtext><mspace></mspace><mtext>cm</mtext><msup><mrow></mrow><mrow><mi>−1</mi></mrow></msup></mrow></math></span>, we present analysis of the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span>, <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>+<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>1</mn></mrow></msub></math></span>+<span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> bands of T<span><math><msubsup><mrow></mrow><mrow><mn>2</mn></mrow><mrow><mn>16</mn></mrow></msubsup></math></span>O, the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> and <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></math></span>+<span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> of DT<span><math><msup><mrow></mrow><mrow><mn>16</mn></mrow></msup></math></span>O and the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> of HT<span><math><msup><mrow></mrow><mrow><mn>16</mn></mrow></msup></math></span>O. The analysed high-resolution spectrum has been obtained from a Bruker IFS 125HR Fourier-transform spectrometer with a resolution of <span><math><mrow><mtext>0.025</mtext><mspace></mspace><mtext>cm</mtext><msup><mrow></mrow><mrow><mi>−1</mi></mrow></msup></mrow></math></span> using an optical cell with an activity of <span><math><mrow><mtext>10</mtext><mspace></mspace><mtext>GBq</mtext></mrow></math></span>. For the in total 2436 lines an individual positional uncertainty of up to <span><math><mrow><mtext>3.4</mtext><mo>×</mo><mtext>10</mtext><msup><mrow></mrow><mrow><mi>-5</mi></mrow></msup><mspace></mspace><mtext>cm</mtext><msup><mrow></mrow><mrow><mi>−1</mi></mrow></msup></mrow></math></span> and a systematic uncertainty of <span><math><mrow><mtext>7.5</mtext><mo>×</mo><mtext>10</mtext><msup><mrow></mrow><mrow><mi>-4</mi></mrow></msup><mspace></mspace><mtext>cm</mtext><msup><mrow></mrow><mrow><mi>−1</mi></mrow></msup></mrow></math></span> could be achieved. Four of the six bands have been analysed for the first time, the <span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></math></span>+<span><math><msub><mrow><mi>ν</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> band of T<span><math><msubsup><mrow></mrow><mrow><mn>2</mn></mrow><mrow><mn>16</mn></mrow></msubsup></math></span>O and the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> of HT<span><math><msup><mrow></mrow><mrow><mn>16</mn></mrow></msup></math></span><span>O have been analysed in","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"398 ","pages":"Article 111859"},"PeriodicalIF":1.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134832861","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
Colin Western (1957–2021) 科林·韦斯特(1957-2021)
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.jms.2023.111858
M.N.R. Ashfold, A.J. Orr-Ewing
{"title":"Colin Western (1957–2021)","authors":"M.N.R. Ashfold,&nbsp;A.J. Orr-Ewing","doi":"10.1016/j.jms.2023.111858","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111858","url":null,"abstract":"","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"398 ","pages":"Article 111858"},"PeriodicalIF":1.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"134832860","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
The database of spectroscopic constants of diatomic molecules (DSCDM): A dynamic and user-friendly interface for molecular physics and spectroscopy 双原子分子光谱常数数据库(DSCDM):一个动态和用户友好的分子物理和光谱学界面
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.jms.2023.111848
Yueqian Wang , Daniel Julian , Mahmoud A.E. Ibrahim , Connor Chin , Saketh Bhattiprolu , Ethan Franco , Jesús Pérez-Ríos
{"title":"The database of spectroscopic constants of diatomic molecules (DSCDM): A dynamic and user-friendly interface for molecular physics and spectroscopy","authors":"Yueqian Wang ,&nbsp;Daniel Julian ,&nbsp;Mahmoud A.E. Ibrahim ,&nbsp;Connor Chin ,&nbsp;Saketh Bhattiprolu ,&nbsp;Ethan Franco ,&nbsp;Jesús Pérez-Ríos","doi":"10.1016/j.jms.2023.111848","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111848","url":null,"abstract":"<div><p>We present the database of spectroscopic constants of diatomic molecules (DSCDM), a website dedicated to the spectroscopic constants of ground and excited states of diatomics (<span>https://dscdm.physics.stonybrook.edu</span><svg><path></path></svg>). The database can be improved based on community feedback: the community as contributors may upload new data. Additionally, it counts on an Application Programming Interface (API) for molecular spectroscopy data retrieval to make the search process more efficient. On the other hand, the website presents a machine learning predictor of spectroscopic constants based on atomic properties and a new plotting tool to study the statistical distribution of spectroscopic constants.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"398 ","pages":"Article 111848"},"PeriodicalIF":1.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"92136232","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
The ground electronic state of CS: A global multi-isotopologue direct potential fit analysis CS的基电子态:一个全局多同位素直接电位拟合分析
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-11-01 DOI: 10.1016/j.jms.2023.111861
John A. Coxon , Photos G. Hajigeorgiou
{"title":"The ground electronic state of CS: A global multi-isotopologue direct potential fit analysis","authors":"John A. Coxon ,&nbsp;Photos G. Hajigeorgiou","doi":"10.1016/j.jms.2023.111861","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111861","url":null,"abstract":"<div><p>A collection of 6759 pure-rotational and vibrational–rotational spectroscopic line positions available for seven isotopologues of the ground <span><math><mrow><mi>X</mi><msup><mrow><mspace></mspace></mrow><mn>1</mn></msup><msup><mi>Σ</mi><mo>+</mo></msup></mrow></math></span> electronic state of carbon monosulfide has been employed in a weighted nonlinear least-squares direct fit to the potential energy function of <sup>12</sup>C<sup>32</sup>S and supplementary functions describing breakdown of the Born-Oppenheimer approximation. All radial functions are represented by compact analytical models having proper theoretical asymptotic behavior. The spectroscopic line positions are reproduced on average to within the associated experimental uncertainties by the quantum–mechanical eigenvalues of the derived Hamiltonians for individual isotopologues. The potential energy function is constrained to obey the theoretical radial behavior both at short-range and at long-range. Accurate quantum–mechanical vibrational term values and rotational and centrifugal distortion constants are provided for all stable isotopologues of CS included in the least-squares fits.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"398 ","pages":"Article 111861"},"PeriodicalIF":1.4,"publicationDate":"2023-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138447944","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
The ground electronic state of ClF: Updated molecular constants and potential curves for 35ClF and 37ClF ClF的基电子态:更新了35ClF和37ClF的分子常数和电位曲线
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-10-18 DOI: 10.1016/j.jms.2023.111845
Photos G. Hajigeorgiou
{"title":"The ground electronic state of ClF: Updated molecular constants and potential curves for 35ClF and 37ClF","authors":"Photos G. Hajigeorgiou","doi":"10.1016/j.jms.2023.111845","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111845","url":null,"abstract":"<div><p>A comprehensive assessment of available literature spectroscopic data and molecular constants for the <em>X</em> <sup>1</sup>Σ<sup>+</sup> ground electronic states of isotopologues <sup>35</sup>ClF and <sup>37</sup>ClF is undertaken. Three different approaches are employed in the analysis of the available information. The first approach involves merging molecular constants from various studies to yield an optimized set of Dunham coefficients {<em>Y</em><sub>01</sub>, <em>Y</em><sub>02</sub>, <em>Y</em><sub>03</sub>, <em>Y</em><sub>10</sub>, <em>Y</em><sub>11</sub>, <em>Y</em><sub>21</sub>, <em>Y</em><sub>02</sub> and <em>Y</em><sub>12</sub>}. Utilizing these updated constants, vibrational energies (<em>G<sub>υ</sub></em>) and rotational constants (<em>B<sub>υ</sub></em>) for <em>υ</em> = 0–9 are calculated, and RKR potentials are determined for both isotopologues. The second approach involves calculating synthetic spectroscopic line positions using literature molecular constants, with normally distributed random errors added on, and subjecting these to a modern direct-potential-fit analysis. This analysis produces a precise analytical potential energy function for <sup>35</sup>ClF, and Born-Oppenheimer breakdown functions that characterize adiabatic and non-adiabatic corrections. The third approach involves fitting the synthetic spectroscopic data directly to Dunham coefficients. The results of the three approaches are compared and discussed.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"398 ","pages":"Article 111845"},"PeriodicalIF":1.4,"publicationDate":"2023-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49765673","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
The microwave spectrum of the sesamol (1,3-benzodioxol-5-ol) monomer and an analysis of its internal motion 芝麻酚(1,3-苯二酚-5-醇)单体的微波光谱及其内部运动分析
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-09-01 DOI: 10.1016/j.jms.2023.111838
Kert Gibson , Brayden Carty , Galen Sedo , Joshua E. Isert , William H. Rice IV , Garry S. Grubbs II
{"title":"The microwave spectrum of the sesamol (1,3-benzodioxol-5-ol) monomer and an analysis of its internal motion","authors":"Kert Gibson ,&nbsp;Brayden Carty ,&nbsp;Galen Sedo ,&nbsp;Joshua E. Isert ,&nbsp;William H. Rice IV ,&nbsp;Garry S. Grubbs II","doi":"10.1016/j.jms.2023.111838","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111838","url":null,"abstract":"<div><p>The microwave spectrum of the sesamol (CH<sub>2</sub>O<sub>2</sub>C<sub>6</sub>H<sub>3</sub>OH) monomer has been collected using CP-FTMW spectroscopy in the 5.5–18.75 GHz region of the electromagnetic spectrum. Density functional theory calculations of the monomer have been performed. B3LYP|cc-pVTZ predicts the global minimum geometry to be <em>s-trans-</em>sesamol where the hydroxyl group is oriented <span><math><mrow><mspace></mspace><msup><mn>180</mn><mo>°</mo></msup></mrow></math></span> away from the dioxole ring. A second, local minimum, geometry for <em>s-cis-</em>sesamol was calculated to have the hydroxyl group oriented <span><math><mrow><mspace></mspace><msup><mn>0</mn><mo>°</mo></msup></mrow></math></span> towards the dioxole ring, and the zero-point energy difference between the two geometries is predicted to be 1.4 kJ/mol. Both unique conformers have been identified in the experimental spectrum. In accordance with the predicted dipole moments, only <em>b-</em>type transitions have been observed for <em>s-trans</em>-sesamol, while <em>a-</em> and <em>b-</em>type transitions have been assigned to <em>s-cis-</em>sesamol. The relative intensities in the observed spectrum indicate that the molecular beam contains a higher population of the <em>s-trans</em>-sesamol monomer. Satellite transitions were observed for both sesamol conformers. Treating the parent and satellite transitions as coupled vibrational states, the energy differences and Coriolis coupling constants were determined for each conformer. The magnitude of the coupling constants, the energy difference between the states, and a comparison to a similar state observed in 1,3-benzodioxole indicate that the excited states correspond with CH<sub>2</sub> puckering of the dioxiole ring. The second moments of inertia and their contributions from the ring puckering have been analyzed for a series of functionalized molecules including piperonal, 1,3-benzodioxole and sesamol.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"397 ","pages":"Article 111838"},"PeriodicalIF":1.4,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49758630","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
Unveiling the force of weak effects in molecular absorption 揭示分子吸收中的弱效应
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-09-01 DOI: 10.1016/j.jms.2023.111841
Konstantin V. Kazakov , Andrey A. Vigasin
{"title":"Unveiling the force of weak effects in molecular absorption","authors":"Konstantin V. Kazakov ,&nbsp;Andrey A. Vigasin","doi":"10.1016/j.jms.2023.111841","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111841","url":null,"abstract":"<div><p>This work aims at theoretical consideration of weak effects, some of which are well-known in molecular spectroscopy<span>, and some are not yet fully elaborated. A cohesive element of our consideration consists in the use of the original perturbative approach<span>, which significantly facilitates the derivation of the sought expressions and their employment for applications. We consider several examples of perturbative problems concerning permitted or forbidden electric dipole and permitted magnetic-dipole transitions. The suggested approach can be generalized to other effects involving electronic, spin, and higher-order perturbations in molecular spectra.</span></span></p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"397 ","pages":"Article 111841"},"PeriodicalIF":1.4,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49748702","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
Conformational landscapes of symmetrically fluorine-substituted benzoic acids I: Microwave spectroscopic and theoretical studies on 3,5-difluorobenzoic acid 对称氟取代苯甲酸的构象景观I: 3,5-二氟苯甲酸的微波光谱和理论研究
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-09-01 DOI: 10.1016/j.jms.2023.111839
Alitza Gracia , Jingling Hong , Rebakah Arismendi , Mingfei Zhou , Weixing Li , Wei Lin
{"title":"Conformational landscapes of symmetrically fluorine-substituted benzoic acids I: Microwave spectroscopic and theoretical studies on 3,5-difluorobenzoic acid","authors":"Alitza Gracia ,&nbsp;Jingling Hong ,&nbsp;Rebakah Arismendi ,&nbsp;Mingfei Zhou ,&nbsp;Weixing Li ,&nbsp;Wei Lin","doi":"10.1016/j.jms.2023.111839","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111839","url":null,"abstract":"<div><p>We report our combined theoretical and spectroscopic studies on 3,5-difluorobenzoic acid. Using a chirped pulse Fourier transform microwave (CP-FTMW) spectrometer, we recorded and analyzed the rotational spectrum spanning the frequency range of 6 – 12.5 GHz. Quantum chemical calculations were employed to analyze the conformational changes and landscapes of 3,5-difluorobenzoic acid. These calculations focused on studying the potential energy surfaces along the C<img>C<img>C<img>O and O<img>C<img>O<img>H dihedral angles at the B3LYP/6-311G level. Based on the computational results, we identified the global minimum conformer 1 as well as the local minimum conformer 2. We discussed and interpreted the geometric structures of the relevant conformations, with a particular emphasis on the interactions between the carboxylic group and the substituted fluorine atoms. Furthermore, these findings were compared to benzoic acid in internal strains. In our spectral analysis, we successfully identified conformer 1 and its seven <sup>13</sup>C singly substituted isotopologues. We derived highly accurate rotational constants for 3,5-difluorobenzoic acid, displaying good agreement with computational results. We established the effective structure of its ground vibrational state using Kraitchman’s equations. Similar to benzoic acid, the global minimum conformation of 3,5-difluorobenzoic acid adopts a planar structure, corroborating our computational outcomes.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"397 ","pages":"Article 111839"},"PeriodicalIF":1.4,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49758887","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
Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band H16O37Cl和H16O35Cl实验高分辨率光谱的联合调查和2ν2波段的再分析
IF 1.4 4区 物理与天体物理
Journal of Molecular Spectroscopy Pub Date : 2023-09-01 DOI: 10.1016/j.jms.2023.111834
Gábor Ecseri , Irén Simkó , Tibor Furtenbacher , Balázs Rácsai , Luciano Fusina , Gianfranco Di Lonardo , Kirk A. Peterson , Attila G. Császár
{"title":"Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band","authors":"Gábor Ecseri ,&nbsp;Irén Simkó ,&nbsp;Tibor Furtenbacher ,&nbsp;Balázs Rácsai ,&nbsp;Luciano Fusina ,&nbsp;Gianfranco Di Lonardo ,&nbsp;Kirk A. Peterson ,&nbsp;Attila G. Császár","doi":"10.1016/j.jms.2023.111834","DOIUrl":"https://doi.org/10.1016/j.jms.2023.111834","url":null,"abstract":"<div><p>The study starts with a detailed analysis of all the high-resolution rovibrational transitions measured for the minor hypochlorous acid isotopologue H<sup>16</sup>O<sup>37</sup>Cl, employing the <span>Marvel</span> (Measured Active Rotational-Vibrational Energy Levels) procedure. The survey considers 16 sources, the wavenumber coverage of the transitions extends from the microwave to the visible region, corresponding to 13 vibrational parent states. Experimental transitions data from older (1994, 1996, and 2000) sources, not published explicitly in the original papers, are presented in here for the first time; the newly reported transitions represent about one third of all the transitions assigned for H<sup>16</sup>O<sup>37</sup>Cl. Then a minor update to the transitions and levels of H<sup>16</sup>O<sup>35</sup>Cl published in J. Mol. Spectrosc. 384 (2022) 111561 is provided. Proper labelling and internal consistency of the transitions and the empirical rovibrational energies of H<sup>16</sup>O<sup>35</sup>Cl and H<sup>16</sup>O<sup>37</sup>Cl is enforced utilizing effective Hamiltonian (EH) and first-principles variational nuclear-motion computation results. An iteratively updated line list, based on empirical and EH rovibrational energy levels and first-principles intensities, is used to assign a significant number of new transitions in the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> band (2300–2800 cm<sup>−1</sup>) for both isotopologues. At the end, for H<sup>16</sup>O<sup>35</sup>Cl/H<sup>16</sup>O<sup>37</sup>Cl, from the total of 20<!--> <!-->349/10<!--> <!-->266 experimentally measured transitions considered, 20<!--> <!-->119/10<!--> <!-->124 could be validated, allowing the derivation of 5760/3933 empirical rovibrational energy levels with well-defined uncertainties. Improved parameters for an effective Hamiltonian corresponding to the <span><math><mrow><mn>2</mn><msub><mrow><mi>ν</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> state are given. A comparison with data in the canonical spectroscopic line-by-line database HITRAN is also provided.</p></div>","PeriodicalId":16367,"journal":{"name":"Journal of Molecular Spectroscopy","volume":"397 ","pages":"Article 111834"},"PeriodicalIF":1.4,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49764992","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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