Gábor Ecseri , Irén Simkó , Tibor Furtenbacher , Balázs Rácsai , Luciano Fusina , Gianfranco Di Lonardo , Kirk A. Peterson , Attila G. Császár
{"title":"H16O37Cl和H16O35Cl实验高分辨率光谱的联合调查和2ν2波段的再分析","authors":"Gábor Ecseri , Irén Simkó , Tibor Furtenbacher , Balázs Rácsai , Luciano Fusina , Gianfranco Di Lonardo , Kirk A. Peterson , Attila G. Császár","doi":"10.1016/j.jms.2023.111834","DOIUrl":null,"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":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band\",\"authors\":\"Gábor Ecseri , Irén Simkó , Tibor Furtenbacher , Balázs Rácsai , Luciano Fusina , Gianfranco Di Lonardo , Kirk A. Peterson , Attila G. Császár\",\"doi\":\"10.1016/j.jms.2023.111834\",\"DOIUrl\":null,\"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\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2023-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Spectroscopy\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022285223000991\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Spectroscopy","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022285223000991","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, ATOMIC, MOLECULAR & CHEMICAL","Score":null,"Total":0}
Joint survey of the experimental high-resolution spectra of H16O37Cl and H16O35Cl with a reanalysis of the 2ν2 band
The study starts with a detailed analysis of all the high-resolution rovibrational transitions measured for the minor hypochlorous acid isotopologue H16O37Cl, employing the Marvel (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 H16O37Cl. Then a minor update to the transitions and levels of H16O35Cl published in J. Mol. Spectrosc. 384 (2022) 111561 is provided. Proper labelling and internal consistency of the transitions and the empirical rovibrational energies of H16O35Cl and H16O37Cl 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 band (2300–2800 cm−1) for both isotopologues. At the end, for H16O35Cl/H16O37Cl, 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 state are given. A comparison with data in the canonical spectroscopic line-by-line database HITRAN is also provided.
期刊介绍:
The Journal of Molecular Spectroscopy presents experimental and theoretical articles on all subjects relevant to molecular spectroscopy and its modern applications. An international medium for the publication of some of the most significant research in the field, the Journal of Molecular Spectroscopy is an invaluable resource for astrophysicists, chemists, physicists, engineers, and others involved in molecular spectroscopy research and practice.