{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T22:55:00Z","timestamp":1773010500711,"version":"3.50.1"},"reference-count":78,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T00:00:00Z","timestamp":1771891200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T00:00:00Z","timestamp":1771891200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100004070","name":"Khalifa University of Science, Technology and Research","doi-asserted-by":"publisher","award":["KU\u2010INT\u2010RIG\u20102024\u20108474000754"],"award-info":[{"award-number":["KU\u2010INT\u2010RIG\u20102024\u20108474000754"]}],"id":[{"id":"10.13039\/501100004070","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000781","name":"European Research Council","doi-asserted-by":"publisher","award":["883830"],"award-info":[{"award-number":["883830"]}],"id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["UKRI\/ST\/B001183\/"],"award-info":[{"award-number":["UKRI\/ST\/B001183\/"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2026,3,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>An ab\u00a0initio study on the rovibronic spectroscopy of the hydrogen fluoride HF molecule is reported based on using high\u2010level electronic structure computations and accurate calculations of the Schr\u00f6dinger equation for the nuclear motion. A combination of empirical and ab initio methods is used to generate a spectroscopic model and a corresponding line list of the HF molecule. The line lists cover the  and  band systems. Rovibronic absorption spectra are simulated in the form of temperature\u2010dependent cross sections for these bands. Comparisons between our simulated absorption cross section and the available experimental ones show overall consistency. Calculated radiative lifetimes () for the  and  systems are compared to previous results. Given the scarcity of published rovibronic experimental data on this molecule, the line lists can be used for spectroscopic modeling of HF in astrophysical media, including interstellar space, planetary and exoplanetary atmospheres.<\/jats:p>","DOI":"10.1002\/jcc.70317","type":"journal-article","created":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T13:43:36Z","timestamp":1772977416000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["First Principles Rovibronic Absorption Spectra of\u00a0HF Molecule"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-9830-2169","authenticated-orcid":false,"given":"Nariman","family":"Abu El Kher","sequence":"first","affiliation":[{"name":"Department of Physics Khalifa University  Abu Dhabi UAE"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0005-4969-161X","authenticated-orcid":false,"given":"Maha","family":"Shibli","sequence":"additional","affiliation":[{"name":"Department of Physics Beirut Arab University  Beirut Lebanon"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9684-8433","authenticated-orcid":false,"given":"Mahmoud","family":"Korek","sequence":"additional","affiliation":[{"name":"Department of Physics Beirut Arab University  Beirut Lebanon"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9286-9501","authenticated-orcid":false,"given":"Sergei N.","family":"Yurchenko","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy University College London  London UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4994-5238","authenticated-orcid":false,"given":"Jonathan","family":"Tennyson","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy University College London  London UK"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5402-4951","authenticated-orcid":false,"given":"Nayla","family":"El\u2010Kork","sequence":"additional","affiliation":[{"name":"Department of Physics Khalifa University  Abu Dhabi UAE"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,2,24]]},"reference":[{"key":"e_1_2_9_2_1","first-page":"143","article-title":"Observation of Hydrogen Fluoride in Sunspots and the Determination of the Solar Fluorine Abundance","volume":"4","author":"Hall D. N. B.","year":"1969","journal-title":"Astrophysical Letters"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1029\/91JD00888"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1086\/149124"},{"key":"e_1_2_9_5_1","first-page":"164","article-title":"Fluorine in Red Giant Stars \u2010 Evidence for Nucleosynthesis","volume":"261","author":"Jorissen A.","year":"1992","journal-title":"Astronomy and Astrophysics"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1086\/310942"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1086\/430663"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201014698"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201014759"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201014523"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201015082"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1088\/2041-8205\/734\/1\/L23"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2025.105800"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1748216"},{"key":"e_1_2_9_15_1","first-page":"504","article-title":"The Ultra\u2010Violet Spectra of HF and DF","volume":"251","author":"Johns J. W. C.","year":"1959","journal-title":"Proceedings of the Royal Society of London. Series A: Mathematical and Physical Sciences"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1700967"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(66)90252-9"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(68)90001-5"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677005"},{"key":"e_1_2_9_20_1","doi-asserted-by":"crossref","first-page":"434","DOI":"10.1139\/p73-057","article-title":"The Electronic Spectrum of HF. I. The B1\u03a3+$$ {B}^1{\\varSigma}^{+} $$\u2013X1\u03a3+$$ {X}^1{\\varSigma}^{+} $$ Band System","volume":"51","author":"Di Lonardo G.","year":"1973","journal-title":"Canadian Journal of Physics"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1139\/p79-228"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)85148-8"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(84)85104-6"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(89)90102-1"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1088\/0022-3700\/9\/11\/008"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1080\/002689797170284"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1672903"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1678368"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(01)00461-4"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01414727"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1681192"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.431665"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.432901"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(96)04920-2"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268977800100011"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268977800101331"},{"key":"e_1_2_9_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2014.02.145"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2021.107737"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.4c08229"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4757-0961-2"},{"key":"e_1_2_9_41_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP02162A"},{"key":"e_1_2_9_42_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnras\/stac1634"},{"key":"e_1_2_9_43_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnras\/stac2216"},{"key":"e_1_2_9_44_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0005081"},{"key":"e_1_2_9_45_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21600"},{"key":"e_1_2_9_46_1","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1140\/epjd\/e2016-70124-7","article-title":"Higher Lying Resonances in Low\u2010Energy Electron Scattering With Carbon Monoxide","volume":"70","author":"Dora A.","year":"2016","journal-title":"European Physical Journal D: Atomic, Molecular, Optical and Plasma Physics"},{"key":"e_1_2_9_47_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"e_1_2_9_48_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1329891"},{"key":"e_1_2_9_49_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1336287"},{"key":"e_1_2_9_50_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2015.12.021"},{"key":"e_1_2_9_51_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.50.1017"},{"key":"e_1_2_9_52_1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-4075\/49\/10\/102001"},{"key":"e_1_2_9_53_1","unstructured":"M. N.Gorman \u201cCalculation of linelists for Chromium Hydride (CrH) & Manganese Hydride (MnH) \u201d Ph.D. thesis UCL (University College London) London UK. An open access version is available from UCL Discovery 2016."},{"key":"e_1_2_9_54_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130909"},{"key":"e_1_2_9_55_1","doi-asserted-by":"publisher","DOI":"10.1139\/p95-083"},{"key":"e_1_2_9_56_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-4655(98)00180-5"},{"key":"e_1_2_9_57_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(87)90021-X"},{"key":"e_1_2_9_58_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(88)90302-5"},{"key":"e_1_2_9_59_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnras\/sty1524"},{"key":"e_1_2_9_60_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP02537F"},{"key":"e_1_2_9_61_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnras\/stad3508"},{"key":"e_1_2_9_62_1","doi-asserted-by":"publisher","DOI":"10.1039\/D4CP03418J"},{"key":"e_1_2_9_63_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2014.08.028"},{"key":"e_1_2_9_64_1","doi-asserted-by":"publisher","DOI":"10.1006\/jmsp.1998.7789"},{"key":"e_1_2_9_65_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(84)85032-0"},{"key":"e_1_2_9_66_1","unstructured":"D.HyamsandG.CurveExpert \u201c2009\u20132021; [Computer Software] \u201dhttps:\/\/www.curveexpert.net\/."},{"key":"e_1_2_9_67_1","doi-asserted-by":"crossref","unstructured":"J.Tennyson C.Hill andS. N.Yurchenko \u201cData Structures for ExoMol: Molecular Line Lists for Exoplanet and Other Atmospheres \u201d in6thInternational Conference on Atomic and Molecular Data and their Applications ICAMDATA\u20102012 2013 186\u2013195.","DOI":"10.1063\/1.4815853"},{"key":"e_1_2_9_68_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2024.109083"},{"key":"e_1_2_9_69_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2016.04.010"},{"key":"e_1_2_9_70_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201732531"},{"key":"e_1_2_9_71_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(78)87102-X"},{"key":"e_1_2_9_72_1","doi-asserted-by":"publisher","DOI":"10.1088\/0022-3700\/18\/10\/006"},{"key":"e_1_2_9_73_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1669989"},{"key":"e_1_2_9_74_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)80153-X"},{"key":"e_1_2_9_75_1","doi-asserted-by":"publisher","DOI":"10.1002\/9783527682201.ch2"},{"key":"e_1_2_9_76_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(75)90291-X"},{"key":"e_1_2_9_77_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3006400"},{"key":"e_1_2_9_78_1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-4075\/49\/4\/044002"},{"key":"e_1_2_9_79_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jqsrt.2016.05.028"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70317","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.70317","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70317","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T21:13:51Z","timestamp":1773004431000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.70317"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2,24]]},"references-count":78,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2026,3,5]]}},"alternative-id":["10.1002\/jcc.70317"],"URL":"https:\/\/doi.org\/10.1002\/jcc.70317","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2,24]]},"assertion":[{"value":"2025-10-09","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-01-05","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-02-24","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70317"}}