{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T11:15:30Z","timestamp":1788434130052,"version":"build-2803163510"},"reference-count":86,"publisher":"American Chemical Society (ACS)","issue":"41","license":[{"start":{"date-parts":[[2017,10,4]],"date-time":"2017-10-04T00:00:00Z","timestamp":1507075200000},"content-version":"vor","delay-in-days":15,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-1609848"],"award-info":[{"award-number":["CHE-1609848"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2017,10,19]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Photochemistry during the polar spring leads to atmospheric mercury depletion events (AMDEs): Hg(0), which typically lives for months in the atmosphere, and can experience losses of more than 90% in less than a day. These dramatic losses are known to be initiated largely by Br + Hg + M \u2192 BrHg\u2022 + M, but the fate of BrHg\u2022 is a matter of guesswork. It is believed that BrHg\u2022 largely reacts with halogen oxides XO (X = Cl, Br, and I) to form BrHgOX compounds, but these species have never been studied experimentally. Here, we use quantum chemistry to characterize the structures, vibrational frequencies, and thermodynamics of these BrHgOX species and their BrHgXO isomers. The BrHgXO isomers have never previously been studied in experiments or computations. We find the BrHgOX species are 24\u201328 kcal\/mol more stable than their BrHgXO isomers. When formed during polar AMDEs, BrHgBrO and BrHgIO appear sufficiently stable in that they will not dissociate before undergoing deposition, but BrHgClO is probably not that stable.<\/jats:p>","DOI":"10.1021\/acs.jpca.7b06829","type":"journal-article","created":{"date-parts":[[2017,9,19]],"date-time":"2017-09-19T17:25:28Z","timestamp":1505841928000},"page":"7976-7985","source":"Crossref","is-referenced-by-count":28,"title":["Structures,\nVibrational Frequencies, and Bond Energies of the BrHgOX and BrHgXO\nSpecies Formed in Atmospheric Mercury Depletion Events"],"prefix":"10.1021","volume":"121","author":[{"given":"Yuge","family":"Jiao","sequence":"first","affiliation":[{"name":"State University of New York, College of Environmental Science and Forestry , , 1 Forestry Drive , , ,","place":["Syracuse, New York, United States, 13210"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0023-8233","authenticated-orcid":true,"given":"Theodore S.","family":"Dibble","sequence":"additional","affiliation":[{"name":"State University of New York, College of Environmental Science and Forestry , , 1 Forestry Drive , , ,","place":["Syracuse, New York, United States, 13210"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2017,9,19]]},"reference":[{"key":"2026090306254363800_cit1","doi-asserted-by":"publisher","first-page":"1445","DOI":"10.5194\/acp-8-1445-2008","article-title":"A Synthesis\nof Atmospheric Mercury Depletion Event\nChemistry in the Atmosphere and Snow","volume":"8","author":"Steffen","year":"2008","journal-title":"Atmos.\nChem. Phys."},{"key":"2026090306254363800_cit2","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1007\/s10874-011-9186-1","article-title":"Arctic\nMercury Depletion and Its Quantitative Link\nwith Halogens","volume":"65","author":"Mao","year":"2010","journal-title":"J. Atmos. Chem."},{"key":"2026090306254363800_cit3","doi-asserted-by":"publisher","first-page":"D00R11","DOI":"10.1029\/2011JD016649","article-title":"The Relative\nImportance\nof Chlorine and Bromine Radicals in the Oxidation of Atmospheric Mercury\nat Barrow, Alaska","volume":"117","author":"Stephens","year":"2012","journal-title":"J. Geophys. Res. Atmos."},{"key":"2026090306254363800_cit4","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1038\/ngeo2046","article-title":"High\nLevels of Molecular Chlorine in the Arctic Atmosphere","volume":"7","author":"Liao","year":"2014","journal-title":"Nat. Geosci."},{"key":"2026090306254363800_cit5","doi-asserted-by":"publisher","first-page":"D20303","DOI":"10.1029\/2009JD013665","article-title":"Evidence of Reactive Iodine Chemistry in the Arctic\nBoundary Layer","volume":"115","author":"Mahajan","year":"2010","journal-title":"J. Geophys. Res."},{"key":"2026090306254363800_cit6","doi-asserted-by":"publisher","first-page":"5105","DOI":"10.1016\/j.atmosenv.2004.05.050","article-title":"The Potential Influence\nof Iodine-Containing Compounds\non the Chemistry of the Troposphere in the Polar Spring. II. Mercury\nDepletion","volume":"38","author":"Calvert","year":"2004","journal-title":"Atmos. Environ."},{"key":"2026090306254363800_cit7","doi-asserted-by":"publisher","first-page":"D06305","DOI":"10.1029\/2010JD014809","article-title":"The Behavior of Mercury\nin the Cryosphere: A Review\nof What We Know from Observations","volume":"116","author":"Durnford","year":"2011","journal-title":"J. Geophys.\nRes."},{"key":"2026090306254363800_cit8","doi-asserted-by":"publisher","first-page":"4967","DOI":"10.1021\/es305071v","article-title":"Mercury as\na Global Pollutant: Sources, Pathways, and Effects","volume":"47","author":"Driscoll","year":"2013","journal-title":"Environ. Sci. Technol."},{"key":"2026090306254363800_cit9","unstructured":"United Nations Environment Programme.\n          \n          Global Mercury\nAssessment 2013: Sources, Emissions, Releases, and Environmental Transport; Geneva, Switzerland, 2013."},{"key":"2026090306254363800_cit10","doi-asserted-by":"publisher","first-page":"6353","DOI":"10.5194\/acp-17-6353-2017","article-title":"A New Mechanism\nfor Atmospheric Mercury Redox Chemistry:\nImplications for the Global Mercury Budget","volume":"17","author":"Horowitz","year":"2017","journal-title":"Atmos. Chem. Phys."},{"key":"2026090306254363800_cit11","doi-asserted-by":"publisher","first-page":"6544","DOI":"10.1016\/j.atmosenv.2007.04.030","article-title":"Scientific Uncertainties\nin Atmospheric Mercury Models II: Sensitivity Analysis in the CONUS\nDomain","volume":"41","author":"Lin","year":"2007","journal-title":"Atmos. Environ."},{"key":"2026090306254363800_cit12","doi-asserted-by":"publisher","first-page":"12037","DOI":"10.5194\/acp-10-12037-2010","article-title":"Global Atmospheric\nModel for Mercury\nIncluding Oxidation by Bromine Atoms","volume":"10","author":"Holmes","year":"2010","journal-title":"Atmos.\nChem. Phys."},{"key":"2026090306254363800_cit13","doi-asserted-by":"publisher","first-page":"L20808","DOI":"10.1029\/2006GL027176","article-title":"Global Lifetime of Elemental Mercury\nagainst Oxidation by Atomic Bromine in the Free Troposphere","volume":"33","author":"Holmes","year":"2006","journal-title":"Geophys. Res. Lett."},{"key":"2026090306254363800_cit14","doi-asserted-by":"publisher","first-page":"10271","DOI":"10.5194\/acp-12-10271-2012","article-title":"Thermodynamics of Reactions of ClHg\nand BrHg Radicals with Atmospherically Abundant Free Radicals","volume":"12","author":"Dibble","year":"2012","journal-title":"Atmos. Chem. Phys."},{"key":"2026090306254363800_cit15","doi-asserted-by":"publisher","first-page":"1826","DOI":"10.1039\/C6CP06276H","article-title":"First Kinetic Study of the Atmospherically\nImportant\nReactions BrHg\u0307 + NO2 and BrHg\u0307 + HOO","volume":"19","author":"Jiao","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026090306254363800_cit16","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1016\/j.cplett.2016.07.065","article-title":"Thermodynamics Limits the Reactivity of BrHg Radical\nwith Volatile Organic Compounds","volume":"659","author":"Dibble","year":"2016","journal-title":"Chem. Phys.\nLett."},{"key":"2026090306254363800_cit17","unstructured":"United Nations Environment Programme.\n          \n          Minamata Convention\non Mercury; Kumamoto, Japan, 2013."},{"key":"2026090306254363800_cit18","doi-asserted-by":"publisher","first-page":"3760","DOI":"10.1021\/cr500667e","article-title":"Mercury\nPhysicochemical and Biogeochemical Transformation in the\nAtmosphere and at Atmospheric Interfaces: A Review and Future Directions","volume":"115","author":"Ariya","year":"2015","journal-title":"Chem. Rev."},{"key":"2026090306254363800_cit19","unstructured":"Arctic\nMonitoring and Assessment Programme.  AMAP Assessment 2011:\nMercury in the Arctic; Oslo, Norway, 2011."},{"key":"2026090306254363800_cit20","doi-asserted-by":"publisher","first-page":"10502","DOI":"10.1021\/acs.jpca.5b04889","article-title":"Quality Structures,\nVibrational Frequencies, and Thermochemistry\nof the Products of Reaction of BrHg\u2022 with NO2, HO2, ClO, BrO, and IO","volume":"119","author":"Jiao","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2026090306254363800_cit21","unstructured":"Shepler, B. C.\n          \n          Ab Initio Investigation\nof the Thermochemistry, Spectroscopy and Dynamics of Reactions Between\nMercury and Reactive Halogen Species. Ph.D. dissertation, Washington State University, Pullman,\nWA, 2006."},{"key":"2026090306254363800_cit22","doi-asserted-by":"publisher","first-page":"184309","DOI":"10.1063\/1.3658858","article-title":"Bin. Photoelectron\nSpectroscopy of Higher Bromine and Iodine Oxide Anions: Electron Affinities\nand Electronic Structures of BrO2,3 and IO2\u20134 Radicals","volume":"135","author":"Wen","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2026090306254363800_cit23","doi-asserted-by":"publisher","first-page":"4254","DOI":"10.1021\/jp911320p","article-title":"Thermodynamic Properties of the XO2, X2O, XYO, X2O2, and XYO2 (X, Y = Cl, Br, and I) Isomers","volume":"114","author":"Grant","year":"2010","journal-title":"J.\nPhys. Chem. A"},{"key":"2026090306254363800_cit24","doi-asserted-by":"publisher","first-page":"1773","DOI":"10.1021\/cr200029u","article-title":"Atmospheric Chemistry of Iodine","volume":"112","author":"Saiz-Lopez","year":"2012","journal-title":"Chem. Rev."},{"key":"2026090306254363800_cit25","doi-asserted-by":"publisher","first-page":"11113","DOI":"10.1063\/1.1622924","article-title":"Systematically\nConvergent Basis Sets with Relativistic Pseudopotentials. II. Small-Core\nPseudopotentials and Correlation Consistent Basis Sets for the Post-D\nGroup 16\u201318 Elements","volume":"119","author":"Peterson","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2026090306254363800_cit26","doi-asserted-by":"publisher","first-page":"227","DOI":"10.1016\/j.chemphys.2004.10.005","article-title":"Energy-Consistent Pseudopotentials\nfor Group 11 and 12 Atoms: Adjustment to Multi-Configuration Dirac\u2013Hartree\u2013Fock\nData","volume":"311","author":"Figgen","year":"2005","journal-title":"Chem. Phys."},{"key":"2026090306254363800_cit27","doi-asserted-by":"publisher","first-page":"13877","DOI":"10.1021\/jp065887l","article-title":"On the Spectroscopic\nand Thermochemical Properties of ClO, BrO, IO, and Their Anions","volume":"110","author":"Peterson","year":"2006","journal-title":"J. Phys. Chem. 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Phys."},{"key":"2026090306254363800_cit33","doi-asserted-by":"publisher","first-page":"174110","DOI":"10.1063\/1.3000010","article-title":"Analytic Energy Gradients\nin Closed-Shell Coupled-Cluster Theory\nwith Spin-Orbit Coupling","volume":"129","author":"Wang","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2026090306254363800_cit34","doi-asserted-by":"publisher","first-page":"164304","DOI":"10.1063\/1.2777142","article-title":"Hg+Br--&gt;HgBr Recombination and Collision-Induced\nDissociation Dynamics","volume":"127","author":"Shepler","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2026090306254363800_cit35","doi-asserted-by":"publisher","first-page":"204105","DOI":"10.1063\/1.3008061","article-title":"A Survey\nof Factors Contributing\nto Accurate Theoretical Predictions of Atomization Energies and Molecular\nStructures","volume":"129","author":"Feller","year":"2008","journal-title":"J. Chem. Phys."},{"key":"2026090306254363800_cit36","doi-asserted-by":"publisher","first-page":"1079","DOI":"10.1007\/s00214-011-1079-5","article-title":"Chemical Accuracy in Ab Initio Thermochemistry\nand Spectroscopy: Current Strategies and Future Challenges","volume":"131","author":"Peterson","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"2026090306254363800_cit37","doi-asserted-by":"publisher","first-page":"2381","DOI":"10.1080\/00268976.2012.684897","article-title":"Further Benchmarks of a Composite,\nConvergent, Statistically Calibrated Coupled-Cluster-Based Approach\nfor Thermochemical and Spectroscopic Studies","volume":"110","author":"Feller","year":"2012","journal-title":"Mol. Phys."},{"key":"2026090306254363800_cit38","doi-asserted-by":"publisher","first-page":"11599","DOI":"10.1063\/1.1811608","article-title":"HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry","volume":"121","author":"Tajti","year":"2004","journal-title":"J. Chem. 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Phys."},{"key":"2026090306254363800_cit42","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/S0009-2614(98)00111-0","article-title":"Basis-Set\nConvergence in Correlated\nCalculations on Ne, N2, and H2O","volume":"286","author":"Halkier","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2026090306254363800_cit43","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1063\/1.1329891","article-title":"Parallel Douglas-Kroll\nEnergy and Gradients in NWChem: Estimating Scalar Relativistic Effects\nUsing Douglas-Kroll Contracted Basis Sets","volume":"114","author":"De Jong","year":"2001","journal-title":"J.\nChem. Phys."},{"key":"2026090306254363800_cit44","doi-asserted-by":"publisher","first-page":"6016","DOI":"10.1103\/PhysRevA.39.6016","article-title":"Revision of the\nDouglas-Kroll Transformation","volume":"39","author":"Jansen","year":"1989","journal-title":"Phys. Rev. A:\nAt., Mol., Opt. 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Chem.\nPhys."},{"key":"2026090306254363800_cit48","doi-asserted-by":"publisher","first-page":"382","DOI":"10.1016\/0009-2614(88)80110-6","article-title":"A New Implementation\nof the Full CCSDT Model for Molecular\nElectronic Structure","volume":"152","author":"Scuseria","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2026090306254363800_cit49","doi-asserted-by":"publisher","first-page":"54101","DOI":"10.1063\/1.1950567","article-title":"Coupled-Cluster Methods\nIncluding Noniterative Corrections for Quadruple Excitations","volume":"123","author":"Bomble","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026090306254363800_cit50","doi-asserted-by":"publisher","first-page":"214105","DOI":"10.1063\/1.2121589","article-title":"Approximate\nTreatment of Higher Excitations in Coupled-Cluster Theory","volume":"123","author":"Ka\u0301llay","year":"2005","journal-title":"J. Chem. 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Lett."},{"key":"2026090306254363800_cit57","doi-asserted-by":"publisher","first-page":"365","DOI":"10.1016\/0009-2614(96)00119-4","article-title":"A Mean-Field\nSpin-Orbit\nMethod Applicable to Correlated Wavefunctions","volume":"251","author":"He\u00df","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2026090306254363800_cit58","doi-asserted-by":"publisher","first-page":"6575","DOI":"10.1021\/jp0581126","article-title":"New Relativistic\nANO Basis Sets for Transition Metal Atoms","volume":"109","author":"Roos","year":"2005","journal-title":"J.\nPhys. Chem. A"},{"key":"2026090306254363800_cit59","doi-asserted-by":"publisher","first-page":"2851","DOI":"10.1021\/jp031064+","article-title":"Main Group\nAtoms and Dimers Studied with a New Relativistic ANO Basis Set","volume":"108","author":"Roos","year":"2004","journal-title":"J. Phys. Chem. 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