{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:33:15Z","timestamp":1786116795625,"version":"build-2736575974"},"reference-count":155,"publisher":"American Chemical Society (ACS)","issue":"31","license":[{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["2004100"],"award-info":[{"award-number":["2004100"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Redox chemistry largely controls when and where mercury enters ecosystems from the atmosphere. Kinetics experiments in static chambers near room temperature indicated that ozone could oxidize gaseous elemental mercury, Hg(0), at a rate constant, that while low (3\u201380 \u00d7 10\u201320 molecule\u20131 cm3 s\u20131 at 293\u2013298 K), is high enough to be important to its fate. However, there are no known gas-phase products that are kinetically feasible for this reaction, so it is now suspected that the chamber walls catalyzed the consumption of Hg(0) observed in experiments. The present work examines two products hypothesized by Calvert and Lindberg in 2005 to rationalize a gas phase Hg(0) + O3 reaction: OHgOO and a cyclic HgO3 compound. We do not find cyclic HgO3 as a minimum in potential energy; instead, it falls apart to an Hg\u2013O3 van der Waals complex bound by about 1 kcal mol\u20131. The OHgOO molecule is biradicaloid, and was treated with multireference (MR) methods, including MRPT2 and MRCISD + Q. We find OHgOO lies &amp;gt;21 kcal mol\u20131 above Hg(0) + O3. We used the thermodynamic data to reanalyze the kinetic experiments. We find that the rate of loss of Hg(0) in experiment due to gas phase reactions would have corresponded to an apparent second-order rate constant \u224810\u201333 molecule\u20131 cm3 s\u20131 at 293\u2013298 K, a full 13 orders of magnitude lower than the lowest reported experimental rate constant. We conclude that the experimental results arise from chemistry on the walls of reactors, and that the gas phase oxidation of Hg(0) by ozone is irrelevant in the atmosphere.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02693","type":"journal-article","created":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T12:46:49Z","timestamp":1784724409000},"page":"6098-6113","source":"Crossref","is-referenced-by-count":0,"title":["Neither Cyclic HgO3 nor Biradicaloid OHgOO\nParticipate in the Gas-phase Oxidation of Hg(0) by Ozone"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-8538-1290","authenticated-orcid":true,"given":"Darshi T.","family":"Hewa Edirappulige","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\/0000-0003-1650-4708","authenticated-orcid":true,"given":"Pedro J.","family":"Castro","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"}]},{"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":[[2026,7,22]]},"reference":[{"key":"2026080608134155700_cit1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/978-0-387-93958-2_1","article-title":"Global Mercury Emissions to the Atmosphere\nfrom Natural and Anthropogenic Sources","volume-title":"Mercury Fate and Transport in the Global Atmosphere: Emissions, Measurements\nand Models","author":"Pirrone","year":"2009"},{"key":"2026080608134155700_cit2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/0-387-24494-8_1","article-title":"Where We Stand\non Mercury Pollution and Its Health Effects on Regional and Global\nScales","volume-title":"Dynamics of Mercury Pollution on\nRegional and Global Scales: Atmospheric Processes and Human Exposures\nAround the World","author":"Pirrone","year":"2005"},{"issue":"19","key":"2026080608134155700_cit3","doi-asserted-by":"publisher","first-page":"12233","DOI":"10.5194\/acp-25-12233-2025","article-title":"Atmospheric\nMercury: Recent Advances in Theoretical, Computational, Experimental,\nObservational, and Isotopic Understanding to Decipher Its Redox Transformations\nin the Upper and Lower Atmosphere and Interactions with Earth Surface\nReservoirs","volume":"25","author":"Sommar","year":"2025","journal-title":"Atmos. Chem. Phys."},{"issue":"1","key":"2026080608134155700_cit4","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1579\/0044-7447(2007)36[3:meahei]2.0.co;2","article-title":"Methylmercury\nExposure and Health\nEffects in Humans: A Worldwide Concern","volume":"36","author":"Mergler","year":"2007","journal-title":"Ambio"},{"issue":"9","key":"2026080608134155700_cit5","doi-asserted-by":"publisher","first-page":"1303","DOI":"10.1039\/D2EM00032F","article-title":"Evaluating\nAtmospheric Mercury (Hg) Uptake by Vegetation in a Chemistry-Transport\nModel","volume":"24","author":"Feinberg","year":"2022","journal-title":"Environ. Sci.:Processes Impacts"},{"key":"2026080608134155700_cit6","doi-asserted-by":"publisher","first-page":"135575","DOI":"10.1016\/j.scitotenv.2019.135575","article-title":"An Updated Review of Atmospheric\nMercury","volume":"707","author":"Lyman","year":"2020","journal-title":"Sci.\nTotal Environ."},{"issue":"21","key":"2026080608134155700_cit7","doi-asserted-by":"publisher","first-page":"14445","DOI":"10.1021\/acs.est.1c03160","article-title":"Improved Mechanistic\nModel of the Atmospheric Redox Chemistry of Mercury","volume":"55","author":"Shah","year":"2021","journal-title":"Environ. Sci. Technol."},{"key":"2026080608134155700_cit8","doi-asserted-by":"publisher","first-page":"546","DOI":"10.1016\/j.scitotenv.2016.01.061","article-title":"Trends in Mercury Wet Deposition and Mercury Air Concentrations\nacross the U.S. and Canada","volume":"568","author":"Weiss-Penzias","year":"2016","journal-title":"Sci. Total Environ."},{"key":"2026080608134155700_cit9","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1007\/0-387-24494-8_9","article-title":"Environmental\nChamber Studies of Mercury Reactions in the Atmosphere","volume-title":"Dynamics of Mercury Pollution on Regional and Global\nScales","author":"Sumner","year":"2005"},{"issue":"3","key":"2026080608134155700_cit10","doi-asserted-by":"publisher","first-page":"572","DOI":"10.1039\/b311150d","article-title":"Studies\nof Ozone Initiated Reactions of Gaseous Mercury:\nKinetics, Product Studies, and Atmospheric Implications","volume":"6","author":"Pal","year":"2004","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"36","key":"2026080608134155700_cit11","doi-asserted-by":"publisher","first-page":"5616","DOI":"10.1039\/b801226a","article-title":"Effects of Relative Humidity and\nCO(g) on the O3-Initiated Oxidation Reaction of Hg0(g): Kinetic & Product Studies","volume":"10","author":"Snider","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026080608134155700_cit12","doi-asserted-by":"publisher","first-page":"86","DOI":"10.1016\/j.atmosenv.2012.05.009","article-title":"Oxidation\nof Gaseous Elemental Mercury in the Presence of Secondary Organic\nAerosols","volume":"59","author":"Rutter","year":"2012","journal-title":"Atmos. Environ."},{"issue":"1","key":"2026080608134155700_cit13","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1007\/BF01189680","article-title":"The Gas Phase\nOxidation of Elemental Mercury by Ozone","volume":"80","author":"Hall","year":"1995","journal-title":"Water\nAir Soil Pollut."},{"issue":"17","key":"2026080608134155700_cit14","doi-asserted-by":"publisher","first-page":"3049","DOI":"10.1016\/S1352-2310(01)00108-X","article-title":"A Kinetic Study of\nthe Gas-Phase Reaction between the Hydroxyl Radical and Atomic Mercury","volume":"35","author":"Sommar","year":"2001","journal-title":"Atmos. Environ."},{"issue":"21","key":"2026080608134155700_cit15","doi-asserted-by":"publisher","first-page":"5555","DOI":"10.1021\/es0494353","article-title":"Gas-Phase HO\u2022-Initiated Reactions of Elemental\nMercury: Kinetics, Product Studies, and Atmospheric Implications","volume":"38","author":"Pal","year":"2004","journal-title":"Environ. Sci. Technol."},{"issue":"2","key":"2026080608134155700_cit16","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1016\/S1010-6030(03)00065-0","article-title":"Gas Phase Elemental\nMercury: A Comparison of LIF Detection Techniques and Study of the\nKinetics of Reaction with the Hydroxyl Radical","volume":"157","author":"Bauer","year":"2003","journal-title":"J. Photochem. Photobiol., A"},{"issue":"6691","key":"2026080608134155700_cit17","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1038\/28530","article-title":"Arctic Springtime Depletion\nof Mercury","volume":"394","author":"Schroeder","year":"1998","journal-title":"Nature"},{"issue":"16","key":"2026080608134155700_cit18","doi-asserted-by":"publisher","first-page":"4375","DOI":"10.5194\/acp-7-4375-2007","article-title":"Halogens and Their Role in Polar Boundary-Layer Ozone Depletion","volume":"7","author":"Simpson","year":"2007","journal-title":"Atmos. Chem. Phys."},{"issue":"6","key":"2026080608134155700_cit19","doi-asserted-by":"publisher","first-page":"1445","DOI":"10.5194\/acp-8-1445-2008","article-title":"A Synthesis of Atmospheric Mercury Depletion Event Chemistry in the\nAtmosphere and Snow","volume":"8","author":"Steffen","year":"2008","journal-title":"Atmos. Chem. Phys."},{"issue":"2","key":"2026080608134155700_cit20","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."},{"issue":"20","key":"2026080608134155700_cit21","doi-asserted-by":"publisher","first-page":"4452","DOI":"10.1021\/acs.jpca.9b01358","article-title":"Thermodynamics of OHgX,\nXHgOH, XHgOCl, XHgOBr, and\nHOHgY Gaseous Oxidized Mercury Molecules from Isodesmic, Isogyric,\nand Atomization Work Reactions (X = Halogen, Y = OH, OCl, OBr)","volume":"123","author":"Guzman","year":"2019","journal-title":"J. Phys. Chem. A"},{"issue":"21","key":"2026080608134155700_cit22","doi-asserted-by":"publisher","first-page":"10271","DOI":"10.5194\/acp-12-10271-2012","article-title":"Thermodynamics of Reactions\nof ClHg\nand BrHg Radicals with Atmospherically Abundant Free Radicals","volume":"12","author":"Dibble","year":"2012","journal-title":"Atmos. Chem. Phys."},{"issue":"2","key":"2026080608134155700_cit23","doi-asserted-by":"publisher","first-page":"444","DOI":"10.1021\/acs.jpca.9b10121","article-title":"Modeling\nthe OH-Initiated Oxidation of Mercury in the Global Atmosphere without\nViolating Physical Laws","volume":"124","author":"Dibble","year":"2020","journal-title":"J. Phys. Chem. A"},{"issue":"6","key":"2026080608134155700_cit24","doi-asserted-by":"publisher","first-page":"1772","DOI":"10.1021\/es034680s","article-title":"A Theoretical\nStudy of the Oxidation\nof Hg0 to HgBr2 in the Troposphere","volume":"38","author":"Goodsite","year":"2004","journal-title":"Environ.\nSci. Technol."},{"issue":"5","key":"2026080608134155700_cit25","doi-asserted-by":"publisher","first-page":"391","DOI":"10.1016\/j.fuproc.2003.09.007","article-title":"Evaluation\nof Basis Sets and Theoretical\nMethods for Estimating Rate Constants of Mercury Oxidation Reactions\nInvolving Chlorine","volume":"85","author":"Wilcox","year":"2004","journal-title":"Fuel Process. Technol."},{"issue":"4","key":"2026080608134155700_cit26","doi-asserted-by":"publisher","first-page":"1348","DOI":"10.1021\/ef101763r","article-title":"Ab Initio-Based Mercury\nOxidation Kinetics via Bromine at Postcombustion\nFlue Gas Conditions","volume":"25","author":"Wilcox","year":"2011","journal-title":"Energy Fuels"},{"issue":"34","key":"2026080608134155700_cit27","doi-asserted-by":"publisher","first-page":"7732","DOI":"10.1021\/jp051354l","article-title":"Temperature\nand Pressure Dependent\nRate Coefficients for the Reaction of Hg with Cl and the Reaction\nof Cl with Cl: A Pulsed Laser Photolysis\u2013 Pulsed Laser Induced\nFluorescence Study","volume":"109","author":"Donohoue","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"21","key":"2026080608134155700_cit28","doi-asserted-by":"publisher","first-page":"6623","DOI":"10.1021\/jp054688j","article-title":"Temperature and\nPressure Dependent Rate Coefficients for the Reaction of Hg with Br\nand the Reaction of Br with Br: A Pulsed Laser Photolysis-Pulsed Laser\nInduced Fluorescence Study","volume":"110","author":"Donohoue","year":"2006","journal-title":"J. Phys. Chem. A"},{"issue":"17","key":"2026080608134155700_cit29","doi-asserted-by":"publisher","DOI":"10.1029\/2024GL109247","article-title":"Elevated Tropospheric\nIodine Over the Central Continental United States: Is Iodine a Major\nOxidant of Atmospheric Mercury?","volume":"51","author":"Lee","year":"2024","journal-title":"Geophys. Res.\nLett."},{"key":"2026080608134155700_cit30","doi-asserted-by":"publisher","first-page":"868","DOI":"10.1021\/acsearthspacechem.5c00382","article-title":"Negligible Role\nof Nitrate Radical in Directly Initiating Oxidation of Hg(0) to Hg(II)\nin the Atmosphere","volume":"10","author":"Hewa Edirappulige","year":"2026","journal-title":"ACS Earth Space Chem."},{"issue":"20","key":"2026080608134155700_cit31","doi-asserted-by":"publisher","first-page":"12419","DOI":"10.1039\/D2CP00754A","article-title":"The Reaction between HgBr and O3:\nKinetic Study and Atmospheric Implications","volume":"24","author":"Go\u0301mez Marti\u0301n","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"5","key":"2026080608134155700_cit32","doi-asserted-by":"publisher","first-page":"636","DOI":"10.1039\/D4EA00148F","article-title":"Pulsed Laser Photolysis \u2013\nPulsed Laser Induced Fluorescence Study of the Kinetics and Mechanism\nof the Reaction of HgBr with NO2 and O2","volume":"5","author":"Bauer","year":"2025","journal-title":"Environ.\nSci.: Atmos."},{"key":"2026080608134155700_cit33","doi-asserted-by":"publisher","first-page":"142373","DOI":"10.1016\/j.cplett.2025.142373","article-title":"Temperature and\nPressure Dependence of the Reaction between BrHg and O3","volume":"878","author":"Cohen","year":"2025","journal-title":"Chem. Phys. Lett."},{"issue":"44","key":"2026080608134155700_cit34","doi-asserted-by":"publisher","first-page":"8266","DOI":"10.1021\/acs.jpca.2c04364","article-title":"Together, Not Separately,\nOH and O3 Oxidize\nHg(0) to Hg(II) in the Atmosphere","volume":"126","author":"Castro","year":"2022","journal-title":"J. Phys. Chem. A"},{"issue":"10","key":"2026080608134155700_cit35","doi-asserted-by":"publisher","first-page":"6353","DOI":"10.5194\/acp-17-6353-2017","article-title":"A New Mechanism for Atmospheric Mercury\nRedox Chemistry:\nImplications for the Global Mercury Budget","volume":"17","author":"Horowitz","year":"2017","journal-title":"Atmos. Chem. Phys."},{"issue":"42","key":"2026080608134155700_cit36","doi-asserted-by":"publisher","first-page":"10502","DOI":"10.1021\/acs.jpca.5b04889","article-title":"Quality Structures, Vibrational Frequencies,\nand Thermochemistry\nof the Products of Reaction of BrHg\u2022 with NO2, HO2, ClO, BrO,\nand IO","volume":"119","author":"Jiao","year":"2015","journal-title":"J. Phys. Chem. A"},{"issue":"3","key":"2026080608134155700_cit37","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":"2026080608134155700_cit38","doi-asserted-by":"publisher","first-page":"137928","DOI":"10.1016\/j.cplett.2020.137928","article-title":"First Experimental Kinetic Study\nof the Atmospherically Important Reaction of BrHg + NO2","volume":"759","author":"Wu","year":"2020","journal-title":"Chem. Phys. Lett."},{"issue":"3","key":"2026080608134155700_cit39","doi-asserted-by":"publisher","first-page":"1511","DOI":"10.5194\/acp-16-1511-2016","article-title":"Origin\nof Oxidized Mercury in the Summertime Free Troposphere\nover the Southeastern US","volume":"16","author":"Shah","year":"2016","journal-title":"Atmos. Chem. Phys."},{"issue":"49","key":"2026080608134155700_cit40","doi-asserted-by":"publisher","first-page":"30949","DOI":"10.1073\/pnas.1922486117","article-title":"Photochemistry\nof Oxidized Hg(I)\nand Hg(II) Species Suggests Missing Mercury Oxidation in the Troposphere","volume":"117","author":"Saiz-Lopez","year":"2020","journal-title":"Proc. Natl. Acad. Sci. U. S. A"},{"issue":"6","key":"2026080608134155700_cit41","doi-asserted-by":"publisher","first-page":"064026","DOI":"10.1088\/1748-9326\/ab7b26","article-title":"Is Oxidation\nof Atmospheric Mercury Controlled by Different Mechanisms in the Polluted\nContinental Boundary Layer vs. Remote Marine Boundary Layer?","volume":"15","author":"Gabay","year":"2020","journal-title":"Environ. Res. Lett."},{"issue":"3","key":"2026080608134155700_cit42","doi-asserted-by":"publisher","first-page":"1161","DOI":"10.5194\/acp-15-1161-2015","article-title":"Use of a Global Model\nto Understand Speciated Atmospheric Mercury Observations at Five High-Elevation\nSites","volume":"15","author":"Weiss-Penzias","year":"2015","journal-title":"Atmos. Chem. Phys."},{"issue":"13","key":"2026080608134155700_cit43","doi-asserted-by":"publisher","first-page":"8461","DOI":"10.5194\/acp-16-8461-2016","article-title":"Investigation of\nProcesses Controlling\nSummertime Gaseous Elemental Mercury Oxidation at Midlatitudinal Marine,\nCoastal, and Inland Sites","volume":"16","author":"Ye","year":"2016","journal-title":"Atmos. Chem. Phys."},{"issue":"3","key":"2026080608134155700_cit44","doi-asserted-by":"publisher","first-page":"1137","DOI":"10.1175\/JAS-D-19-0120.1","article-title":"Atmospheric\nChemistry of Gaseous Oxidized Mercury at a Coastal Site in Atlantic\nCanada","volume":"77","author":"Cheng","year":"2019","journal-title":"J. Atmos. Sci."},{"issue":"D22","key":"2026080608134155700_cit45","doi-asserted-by":"publisher","first-page":"2005JD006780","DOI":"10.1029\/2005JD006780","article-title":"Atmospheric Mercury\nChemistry: Sensitivity\nof Global Model Simulations to Chemical Reactions","volume":"111","author":"Seigneur","year":"2006","journal-title":"J. Geophys. Res."},{"key":"2026080608134155700_cit46","doi-asserted-by":"crossref","first-page":"427","DOI":"10.1007\/978-0-387-93958-2_14","article-title":"Our Current\nUnderstanding of Major Chemical and Physical Processes Affecting Mercury\nDynamics in the Atmosphere and at the Air-Water\/Terrestrial Interfaces","volume-title":"Mercury Fate and Transport in the Global Atmosphere:\nEmissions, Measurements and Models","author":"Hynes","year":"2009"},{"issue":"10","key":"2026080608134155700_cit47","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1002\/bbpc.19820861006","article-title":"Energetics\nand Stabilities of the IIB\/VIA-Compounds\nat High-Temperature Equilibrium Conditions","volume":"86","author":"Grade","year":"1982","journal-title":"Ber. Bunsenges. Phys. Chem."},{"issue":"9","key":"2026080608134155700_cit48","doi-asserted-by":"publisher","first-page":"1139","DOI":"10.1080\/00268970701241664","article-title":"The Group\n12 Metal Chalcogenides:\nAn Accurate Multireference Configuration Interaction and Coupled Cluster\nStudy","volume":"105","author":"Peterson","year":"2007","journal-title":"Mol. Phys."},{"issue":"11","key":"2026080608134155700_cit49","doi-asserted-by":"publisher","first-page":"1783","DOI":"10.1021\/jp027512f","article-title":"Mercury Monoxide:\nA Systematic Investigation of Its\nGround Electronic State","volume":"107","author":"Shepler","year":"2003","journal-title":"J. Phys. Chem. A"},{"issue":"45","key":"2026080608134155700_cit50","doi-asserted-by":"publisher","first-page":"10363","DOI":"10.1021\/jp0541617","article-title":"Ab Initio Thermochemistry Involving\nHeavy Atoms: An Investigation of the Reactions Hg + IX (X = I, Br,\nCl, O)","volume":"109","author":"Shepler","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"10","key":"2026080608134155700_cit51","doi-asserted-by":"publisher","first-page":"1547","DOI":"10.1002\/cphc.200301207","article-title":"Revision of the Dissociation Energies of Mercury Chalcogenides\nUnusual Types of Mercury Bonding","volume":"5","author":"Filatov","year":"2004","journal-title":"ChemPhysChem"},{"issue":"17","key":"2026080608134155700_cit52","doi-asserted-by":"publisher","first-page":"2510","DOI":"10.1002\/cphc.200800510","article-title":"Bonding in\nMercury Molecules Described\nby the Normalized Elimination of the Small Component and Coupled Cluster\nTheory","volume":"9","author":"Cremer","year":"2008","journal-title":"ChemPhysChem"},{"issue":"12","key":"2026080608134155700_cit53","doi-asserted-by":"publisher","DOI":"10.1029\/2022GL097953","article-title":"The Chemistry of Mercury in the Stratosphere","volume":"49","author":"Saiz-Lopez","year":"2022","journal-title":"Geophys. Res. Lett."},{"issue":"13","key":"2026080608134155700_cit54","doi-asserted-by":"publisher","first-page":"2135","DOI":"10.1016\/S1352-2310(02)00220-0","article-title":"Atmospheric Mercury Simulation Using the CMAQ Model:\nFormulation Description and Analysis of Wet Deposition Results","volume":"36","author":"Bullock","year":"2002","journal-title":"Atmos. Environ."},{"issue":"2","key":"2026080608134155700_cit55","doi-asserted-by":"publisher","first-page":"175","DOI":"10.5194\/gmd-2-175-2009","article-title":"ECHMERIT V1.0 \u2013\na New Global\nFully Coupled Mercury-Chemistry and Transport Model","volume":"2","author":"Jung","year":"2009","journal-title":"Geosci. Model Dev."},{"issue":"9","key":"2026080608134155700_cit56","doi-asserted-by":"publisher","first-page":"3587","DOI":"10.5194\/gmd-15-3587-2022","article-title":"Earth System Modeling of Mercury Using CESM2 \u2013 Part 1: Atmospheric\nModel CAM6-Chem\/Hg v1.0","volume":"15","author":"Zhang","year":"2022","journal-title":"Geosci. Model Dev."},{"issue":"9","key":"2026080608134155700_cit57","doi-asserted-by":"publisher","first-page":"2649","DOI":"10.5194\/gmd-16-2649-2023","article-title":"The 3D Biogeochemical Marine Mercury Cycling Model\nMERCY v2.0 \u2013 Linking Atmospheric Hg to Methylmercury in Fish","volume":"16","author":"Bieser","year":"2023","journal-title":"Geosci. Model Dev."},{"issue":"1","key":"2026080608134155700_cit58","doi-asserted-by":"publisher","first-page":"4490","DOI":"10.1038\/s41467-024-48849-2","article-title":"Potential Decoupling of CO2 and Hg Uptake Process by\nGlobal Vegetation in the 21st Century","volume":"15","author":"Yuan","year":"2024","journal-title":"Nat.\nCommun."},{"issue":"23","key":"2026080608134155700_cit59","doi-asserted-by":"publisher","first-page":"7929","DOI":"10.5194\/bg-22-7929-2025","article-title":"Bioaccumulation\nas a Driver of High MeHg in the North and Baltic Seas","volume":"22","author":"Amptmeijer","year":"2025","journal-title":"Biogeosciences"},{"issue":"8","key":"2026080608134155700_cit60","doi-asserted-by":"publisher","first-page":"5271","DOI":"10.5194\/acp-17-5271-2017","article-title":"Multi-Model Study of\nMercury Dispersion in the Atmosphere: Atmospheric Processes and Model\nEvaluation","volume":"17","author":"Travnikov","year":"2017","journal-title":"Atmos. Chem. Phys."},{"key":"2026080608134155700_cit61","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1016\/j.scitotenv.2014.03.084","article-title":"Impact\nof Climate Change on Mercury Concentrations and Deposition in the\nEastern United States","volume":"487","author":"Megaritis","year":"2014","journal-title":"Sci. Total Environ."},{"issue":"19","key":"2026080608134155700_cit62","doi-asserted-by":"publisher","first-page":"12495","DOI":"10.5194\/acp-16-12495-2016","article-title":"Current and\nFuture\nLevels of Mercury Atmospheric Pollution on a Global Scale","volume":"16","author":"Pacyna","year":"2016","journal-title":"Atmos. Chem. Phys."},{"key":"2026080608134155700_cit63","doi-asserted-by":"publisher","first-page":"230","DOI":"10.1016\/j.atmosenv.2016.06.056","article-title":"Impacts of Changes\nin Climate, Land\nUse and Land Cover on Atmospheric Mercury","volume":"141","author":"Zhang","year":"2016","journal-title":"Atmos.\nEnviron."},{"key":"2026080608134155700_cit64","doi-asserted-by":"publisher","first-page":"3355","DOI":"10.1016\/j.atmosenv.2005.01.055","article-title":"Mechanisms of Mercury\nRemoval by O3 and OH in the Atmosphere","volume":"39","author":"Calvert","year":"2005","journal-title":"Atmos.\nEnviron."},{"issue":"1","key":"2026080608134155700_cit65","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","article-title":"The ORCA Program\nSystem","volume":"2","author":"Neese","year":"2012","journal-title":"WIREs Comput. Mol. Sci."},{"issue":"5","key":"2026080608134155700_cit66","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1606","article-title":"Software Update:\nThe ORCA Program System\u2500Version 5.0","volume":"12","author":"Neese","year":"2022","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2026080608134155700_cit67","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams; ; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.\n          Gaussian 16, Revision C.01; Gaussian, Inc., 2016."},{"issue":"2","key":"2026080608134155700_cit68","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian\nBasis Sets for Use in Correlated Molecular\nCalculations. I. The Atoms Boron through Neon and Hydrogen","volume":"90","author":"Dunning","year":"1989","journal-title":"J. Chem. Phys."},{"issue":"10","key":"2026080608134155700_cit69","doi-asserted-by":"publisher","first-page":"7410","DOI":"10.1063\/1.466884","article-title":"Benchmark Calculations\nwith Correlated Molecular Wave Functions. IV. The Classical Barrier\nHeight of the H+H2\u2192H2+H Reaction","volume":"100","author":"Peterson","year":"1994","journal-title":"J.\nChem. Phys."},{"issue":"21","key":"2026080608134155700_cit70","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."},{"issue":"1","key":"2026080608134155700_cit71","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."},{"issue":"4","key":"2026080608134155700_cit72","doi-asserted-by":"publisher","first-page":"283","DOI":"10.1007\/s00214-005-0681-9","article-title":"Systematically\nConvergent Basis Sets for Transition\nMetals. II. Pseudopotential-Based Correlation Consistent Basis Sets\nfor the Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements","volume":"114","author":"Peterson","year":"2005","journal-title":"Theor. Chem. Acc."},{"issue":"7","key":"2026080608134155700_cit73","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","article-title":"Density-functional\nThermochemistry. III. The Role of Exact Exchange","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"6","key":"2026080608134155700_cit74","doi-asserted-by":"publisher","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","article-title":"Density-Functional\nExchange-Energy Approximation with Correct Asymptotic Behavior","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A:At., Mol., Opt. Phys."},{"issue":"2","key":"2026080608134155700_cit75","doi-asserted-by":"publisher","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","article-title":"Development of the Colle-Salvetti\nCorrelation-Energy Formula into a Functional of the Electron Density","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B:Condens. Matter Mater. Phys."},{"issue":"22","key":"2026080608134155700_cit76","doi-asserted-by":"publisher","first-page":"9982","DOI":"10.1063\/1.472933","article-title":"Rationale for Mixing\nExact Exchange\nwith Density Functional Approximations","volume":"105","author":"Perdew","year":"1996","journal-title":"J. Chem.\nPhys."},{"issue":"1\u20133","key":"2026080608134155700_cit77","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","article-title":"The M06 Suite of\nDensity Functionals for Main Group\nThermochemistry, Thermochemical Kinetics, Noncovalent Interactions,\nExcited States, and Transition Elements: Two New Functionals and Systematic\nTesting of Four M06-Class Functionals and 12 Other Functionals","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"issue":"8","key":"2026080608134155700_cit78","doi-asserted-by":"publisher","first-page":"084106","DOI":"10.1063\/1.2834918","article-title":"Systematic Optimization of Long-Range\nCorrected Hybrid\nDensity Functionals","volume":"128","author":"Chai","year":"2008","journal-title":"J. Chem. Phys."},{"issue":"1","key":"2026080608134155700_cit79","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","article-title":"A New Hybrid Exchange\u2013Correlation\nFunctional Using the Coulomb-Attenuating Method (CAM-B3LYP)","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"issue":"50","key":"2026080608134155700_cit80","doi-asserted-by":"publisher","first-page":"12868","DOI":"10.1021\/jp801805p","article-title":"Highly\nAccurate First-Principles Benchmark Data Sets for the Parametrization\nand Validation of Density Functional and Other Approximate Methods.\nDerivation of a Robust, Generally Applicable, Double-Hybrid Functional\nfor Thermochemistry and Thermochemical Kinetics","volume":"112","author":"Karton","year":"2008","journal-title":"J. Phys. Chem. A"},{"issue":"8","key":"2026080608134155700_cit82","doi-asserted-by":"publisher","first-page":"1637","DOI":"10.1021\/acs.jpca.8b11216","article-title":"Computational\nStudy on the Photolysis of BrHgONO and the Reactions of BrHgO\u2022\nwith CH4, C2H6, NO, and NO2: Implications for Formation of Hg(II)\nCompounds in the Atmosphere","volume":"123","author":"Lam","year":"2019","journal-title":"J. Phys. Chem.\nA"},{"issue":"28","key":"2026080608134155700_cit83","doi-asserted-by":"publisher","first-page":"6045","DOI":"10.1021\/acs.jpca.9b05120","article-title":"BrHgO\u2022 + C2H4 and BrHgO\u2022\n+ HCHO in Atmospheric Oxidation of Mercury: Determining Rate Constants\nof Reactions with Prereactive Complexes and Bifurcation","volume":"123","author":"Lam","year":"2019","journal-title":"J. Phys. Chem. A"},{"issue":"3","key":"2026080608134155700_cit84","doi-asserted-by":"publisher","first-page":"1328","DOI":"10.1007\/s00214-012-1328-2","article-title":"Alkyl Mercury\nCompounds: An Assessment of DFT Methods","volume":"132","author":"Montero-Campillo","year":"2013","journal-title":"Theor.\nChem. Acc."},{"issue":"1","key":"2026080608134155700_cit85","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1063\/1.1390175","article-title":"Jacob\u2019s Ladder\nof Density Functional Approximations\nfor the Exchange-Correlation Energy","volume":"577","author":"Perdew","year":"2001","journal-title":"AIP Conf.\nProc."},{"issue":"2","key":"2026080608134155700_cit86","doi-asserted-by":"publisher","first-page":"943","DOI":"10.1021\/acs.jctc.0c01147","article-title":"Meta-Local Density\nFunctionals: A New Rung on Jacob\u2019s\nLadder","volume":"17","author":"Lehtola","year":"2021","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"2026080608134155700_cit87","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1490","article-title":"On the Top Rung of\nJacob\u2019s Ladder of Density Functional Theory:\nToward Resolving the Dilemma of SIE and NCE","volume":"11","author":"Zhang","year":"2021","journal-title":"WIREs Comput. Mol. Sci."},{"issue":"15","key":"2026080608134155700_cit88","doi-asserted-by":"publisher","first-page":"154101","DOI":"10.1063\/1.2065267","article-title":"A Density-Functional Model of the Dispersion Interaction","volume":"123","author":"Becke","year":"2005","journal-title":"J. Chem. Phys."},{"issue":"15","key":"2026080608134155700_cit89","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.1884601","article-title":"Exchange-Hole Dipole\nMoment and the Dispersion Interaction","volume":"122","author":"Becke","year":"2005","journal-title":"J. Chem.\nPhys."},{"issue":"17","key":"2026080608134155700_cit90","doi-asserted-by":"publisher","first-page":"174104","DOI":"10.1063\/1.2190220","article-title":"A Post-Hartree-Fock\nModel of Intermolecular Interactions:\nInclusion of Higher-Order Corrections","volume":"124","author":"Johnson","year":"2006","journal-title":"J. Chem.\nPhys."},{"issue":"15","key":"2026080608134155700_cit91","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A Consistent and Accurate\nAb Initio Parametrization of Density Functional Dispersion Correction\n(DFT-D) for the 94 Elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"issue":"14","key":"2026080608134155700_cit92","doi-asserted-by":"publisher","first-page":"6670","DOI":"10.1039\/c0cp02984j","article-title":"A Thorough Benchmark of Density Functional Methods\nfor General Main Group Thermochemistry, Kinetics, and Noncovalent\nInteractions","volume":"13","author":"Goerigk","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"4","key":"2026080608134155700_cit93","doi-asserted-by":"publisher","first-page":"1910","DOI":"10.1063\/1.443164","article-title":"A Full\nCoupled-cluster Singles and\nDoubles Model: The Inclusion of Disconnected Triples","volume":"76","author":"Purvis","year":"1982","journal-title":"J. Chem. Phys."},{"issue":"10","key":"2026080608134155700_cit94","doi-asserted-by":"publisher","first-page":"5968","DOI":"10.1063\/1.453520","article-title":"Quadratic Configuration Interaction.\nA General Technique for Determining Electron Correlation Energies","volume":"87","author":"Pople","year":"1987","journal-title":"J. Chem. Phys."},{"issue":"6","key":"2026080608134155700_cit95","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","article-title":"Fifth-Order\nPerturbation Comparison of Electron Correlation Theories","volume":"157","author":"Raghavachari","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2026080608134155700_cit96","doi-asserted-by":"publisher","first-page":"615","DOI":"10.1146\/annurev.pc.42.100191.003151","article-title":"Electron Correlation\nTechniques in Quantum Chemistry: Recent Advances","volume":"42","author":"Raghavachari","year":"1991","journal-title":"Annu. Rev. Phys. Chem."},{"key":"2026080608134155700_cit97","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1002\/9780470142943.ch7","article-title":"The Complete\nActive Space Self-Consistent Field Method and Its Applications in\nElectronic Structure Calculations","volume-title":"Advances\nin Chemical Physics","author":"Roos","year":"1987"},{"issue":"21","key":"2026080608134155700_cit98","doi-asserted-by":"publisher","first-page":"214110","DOI":"10.1063\/5.0010019","article-title":"An Alternative Choice of the Zeroth-Order\nHamiltonian in CASPT2 Theory","volume":"152","author":"Kollmar","year":"2020","journal-title":"J. Chem. Phys."},{"issue":"5","key":"2026080608134155700_cit99","doi-asserted-by":"publisher","first-page":"743","DOI":"10.1007\/s00214-006-0207-0","article-title":"New Perspectives in Multireference\nPerturbation Theory: The n-Electron Valence State Approach","volume":"117","author":"Angeli","year":"2007","journal-title":"Theor. Chem. Acc."},{"issue":"23","key":"2026080608134155700_cit100","doi-asserted-by":"publisher","first-page":"10252","DOI":"10.1063\/1.1361246","article-title":"Introduction of N-Electron Valence\nStates for Multireference Perturbation Theory","volume":"114","author":"Angeli","year":"2001","journal-title":"J. Chem. Phys."},{"issue":"3","key":"2026080608134155700_cit101","doi-asserted-by":"publisher","first-page":"297","DOI":"10.1016\/S0009-2614(01)01303-3","article-title":"N-Electron Valence\nState Perturbation Theory: A Fast Implementation of the Strongly Contracted\nVariant","volume":"350","author":"Angeli","year":"2001","journal-title":"Chem. Phys. Lett."},{"issue":"12","key":"2026080608134155700_cit102","doi-asserted-by":"publisher","first-page":"1166","DOI":"10.1002\/jcc.10050","article-title":"Quasi-degenerate\nPerturbation\nTheory with General Multiconfiguration Self-consistent Field Reference\nFunctions","volume":"23","author":"Nakano","year":"2002","journal-title":"J. Comput. Chem."},{"issue":"1","key":"2026080608134155700_cit103","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1002\/qua.560080106","article-title":"Configuration Interaction Calculations\non the Nitrogen Molecule","volume":"8","author":"Langhoff","year":"1974","journal-title":"Int. J. Quantum Chem."},{"issue":"2","key":"2026080608134155700_cit104","doi-asserted-by":"publisher","first-page":"626","DOI":"10.1021\/j100339a025","article-title":"Size Extensivity Correction for Complete\nActive Space\nMulticonfiguration Self-Consistent Field Configuration Interaction\nEnergies","volume":"93","author":"Simons","year":"1989","journal-title":"J. Phys. Chem."},{"key":"2026080608134155700_cit105","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms\nin Molecules:\nA Quantum Theory","author":"Bader","year":"1990"},{"key":"2026080608134155700_cit106","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1021\/ar00109a003","article-title":"Atoms in Molecules","volume":"1","author":"Popelier","year":"2000","journal-title":"Chem. Model.\nAppl. Theor."},{"key":"2026080608134155700_cit107","unstructured":"Keith, T. A.\n          \n          AIMAll, Version\n19.10.12; TK Gristmill Software: Overland Park KS, USA, 2019."},{"key":"2026080608134155700_cit136","doi-asserted-by":"publisher","first-page":"114797","DOI":"10.1016\/j.comptc.2024.114797","article-title":"Weakly Bound Mercury-Noble Gas Adducts:\nStrength, Range and Nature of the Interaction, Spectroscopic and Thermodynamical\nProperties","volume":"1239","author":"de Oliveira","year":"2024","journal-title":"Comput. Theor. Chem."},{"issue":"18","key":"2026080608134155700_cit109","doi-asserted-by":"publisher","first-page":"6498","DOI":"10.1021\/ja100936w","article-title":"Revealing\nNoncovalent Interactions","volume":"132","author":"Johnson","year":"2010","journal-title":"J. Am. Chem. Soc."},{"issue":"31","key":"2026080608134155700_cit110","doi-asserted-by":"publisher","first-page":"315502","DOI":"10.1088\/1361-648X\/ab7fd8","article-title":"Distinguishing between\nChemical Bonding\nand Physical Binding Using Electron Localization Function (ELF)","volume":"32","author":"Koumpouras","year":"2020","journal-title":"J. Phys. Condens. Matter"},{"issue":"6499","key":"2026080608134155700_cit111","doi-asserted-by":"publisher","first-page":"683","DOI":"10.1038\/371683a0","article-title":"Classification of Chemical Bonds\nBased on Topological Analysis of Electron Localization Functions","volume":"371","author":"Silvi","year":"1994","journal-title":"Nature"},{"issue":"9","key":"2026080608134155700_cit112","doi-asserted-by":"publisher","first-page":"5397","DOI":"10.1063\/1.458517","article-title":"Simple Measure of Electron Localization\nin Atomic and Molecular Systems","volume":"92","author":"Becke","year":"1990","journal-title":"J. Chem. Phys."},{"issue":"8","key":"2026080608134155700_cit113","doi-asserted-by":"publisher","first-page":"082503","DOI":"10.1063\/5.0216272","article-title":"A Comprehensive Electron Wavefunction\nAnalysis Toolbox for Chemists,\nMultiwfn","volume":"161","author":"Lu","year":"2024","journal-title":"J. Chem. Phys."},{"issue":"5","key":"2026080608134155700_cit114","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A Multifunctional Wavefunction Analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"2026080608134155700_cit115","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1002\/9780470116449.ch3","article-title":"Variational Transition\nState Theory\nwith Multidimensional Tunneling","volume":"23","author":"Ferna\u0301ndez-Ramos","year":"2007","journal-title":"Rev. Comput.\nChem."},{"issue":"41","key":"2026080608134155700_cit116","doi-asserted-by":"publisher","first-page":"7976","DOI":"10.1021\/acs.jpca.7b06829","article-title":"Structures, Vibrational\nFrequencies,\nand Bond Energies of the BrHgOX and BrHgXO Species Formed in Atmospheric\nMercury Depletion Events","volume":"121","author":"Jiao","year":"2017","journal-title":"J. Phys. Chem. A"},{"issue":"5","key":"2026080608134155700_cit117","doi-asserted-by":"publisher","first-page":"1162","DOI":"10.1021\/acs.jpca.5c05208","article-title":"Comparative\nThermochemistry and Kinetics of Bromine and Iodine Reactions with\nAtmospheric Mercury","volume":"130","author":"Bager","year":"2026","journal-title":"J. Phys. Chem. A"},{"issue":"4","key":"2026080608134155700_cit118","doi-asserted-by":"publisher","first-page":"360","DOI":"10.3390\/i3040360","article-title":"Can Unrestricted\nDensity-Functional Theory Describe Open Shell Singlet Biradicals?","volume":"3","author":"Gra\u0308fenstein","year":"2002","journal-title":"Int. J. Mol. Sci."},{"issue":"3","key":"2026080608134155700_cit119","doi-asserted-by":"publisher","first-page":"441","DOI":"10.1021\/j100785a001","article-title":"Van Der Waals\nVolumes and Radii","volume":"68","author":"Bondi","year":"1964","journal-title":"J. Phys. Chem."},{"issue":"9","key":"2026080608134155700_cit120","doi-asserted-by":"publisher","first-page":"3006","DOI":"10.1021\/j100881a503","article-title":"Van Der Waals Volumes and Radii of\nMetals in Covalent Compounds","volume":"70","author":"Bondi","year":"1966","journal-title":"J. Phys. Chem."},{"issue":"9","key":"2026080608134155700_cit121","doi-asserted-by":"publisher","first-page":"871","DOI":"10.1023\/A:1011625728803","article-title":"Van Der Waals Radii of Elements","volume":"37","author":"Batsanov","year":"2001","journal-title":"Inorg. Mater."},{"issue":"11","key":"2026080608134155700_cit122","doi-asserted-by":"publisher","first-page":"4487","DOI":"10.1063\/1.438201","article-title":"Structure and Properties\nof the Argon\u2013Ozone van Der Waals Molecule","volume":"71","author":"DeLeon","year":"1979","journal-title":"J. Chem. Phys."},{"issue":"35","key":"2026080608134155700_cit123","doi-asserted-by":"publisher","first-page":"5708","DOI":"10.1016\/j.atmosenv.2009.07.038","article-title":"A DFT Study\nof the Reactions of O3 with Hg\u00b0 or Br","volume":"43","author":"Castro","year":"2009","journal-title":"Atmos. Environ."},{"issue":"1","key":"2026080608134155700_cit124","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1016\/j.powtec.2007.03.047","article-title":"Kinetic Calculation\nand Modeling of Trace Element Reactions during Combustion","volume":"180","author":"Xu","year":"2008","journal-title":"Powder Technol."},{"issue":"1","key":"2026080608134155700_cit125","doi-asserted-by":"publisher","first-page":"29","DOI":"10.1080\/01919512.2017.1330134","article-title":"Mechanism\nand Kinetic\nStudy on Elemental Mercury Oxidation in Flue Gas by Ozone Injection","volume":"40","author":"Wen","year":"2018","journal-title":"Ozone:Sci. Eng."},{"issue":"7","key":"2026080608134155700_cit126","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202202740","article-title":"Observation\nand Characterization of the Hg-O Diatomic Molecule: A Matrix-Isolation\nand Quantum-Chemical Investigation","volume":"29","author":"Andrews","year":"2023","journal-title":"Chem.\u2500Eur.\nJ."},{"key":"2026080608134155700_cit127","first-page":"20899","volume-title":"Molecular Vibrational\nFrequencies by T. Shimanouchi n NIST Chemistry\nWebBook, NIST Standard Reference Database Number 69","author":"Linstrom","year":"2026"},{"issue":"22","key":"2026080608134155700_cit128","doi-asserted-by":"publisher","first-page":"3208","DOI":"10.1021\/j100666a018","article-title":"Argon Matrix\nRaman and Infrared Spectra and Vibrational Analysis of Ozone and the\nOxygen-18 Substituted Ozone Molecules","volume":"76","author":"Andrews","year":"1972","journal-title":"J. Phys.\nChem."},{"issue":"2","key":"2026080608134155700_cit129","doi-asserted-by":"publisher","first-page":"286","DOI":"10.1016\/0022-2852(85)90268-1","article-title":"Comparison\nof the Ground State Vibrational Fundamentals\nof Diatomic Molecules in the Gas Phase and in Inert Solid Matrices","volume":"113","author":"Jacox","year":"1985","journal-title":"J. Mol. Spectrosc."},{"issue":"9","key":"2026080608134155700_cit130","doi-asserted-by":"publisher","first-page":"1307","DOI":"10.1002\/zaac.200700023","article-title":"Ionic Ozonides","volume":"633","author":"Jansen","year":"2007","journal-title":"Z. Anorg. Allg. Chem."},{"key":"2026080608134155700_cit131","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/9783527610709.ch1","article-title":"An Introduction\nto the Quantum Theory of Atoms in Molecules","volume-title":"The Quantum Theory of Atoms in Molecules","author":"Matta","year":"2007"},{"issue":"8","key":"2026080608134155700_cit132","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1002\/anie.198406271","article-title":"Chemical Bonds without Bonding Electron\nDensity\u2500Does the Difference Electron-Density Analysis Suffice\nfor a Description of the Chemical Bond?","volume":"23","author":"Cremer","year":"1984","journal-title":"Angew.\nChem., Int. Ed. Engl."},{"issue":"12","key":"2026080608134155700_cit133","doi-asserted-by":"publisher","first-page":"5529","DOI":"10.1063\/1.1501133","article-title":"From Weak\nto Strong Interactions: A Comprehensive Analysis of the Topological\nand Energetic Properties of the Electron Density Distribution Involving\nX\u2013H\u00b7\u00b7\u00b7F\u2013Y Systems","volume":"117","author":"Espinosa","year":"2002","journal-title":"J. Chem. Phys."},{"issue":"3","key":"2026080608134155700_cit134","doi-asserted-by":"publisher","first-page":"170","DOI":"10.1016\/S0009-2614(98)00036-0","article-title":"Hydrogen Bond Strengths\nRevealed by Topological Analyses of Experimentally Observed Electron\nDensities","volume":"285","author":"Espinosa","year":"1998","journal-title":"Chem. Phys. Lett."},{"issue":"5","key":"2026080608134155700_cit135","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1016\/S0009-2614(98)01399-2","article-title":"Experimental\nElectron\nDensity Overlapping in Hydrogen Bonds: Topology vs. Energetics","volume":"300","author":"Espinosa","year":"1999","journal-title":"Chem. Phys. Lett."},{"issue":"7","key":"2026080608134155700_cit137","doi-asserted-by":"publisher","first-page":"2571","DOI":"10.1021\/jp056280s","article-title":"Calculation of the Energetics for the Oligomerization\nof Gas Phase HgO and HgS and for the Solvolysis of Crystalline HgO\nand HgS","volume":"110","author":"Tossell","year":"2006","journal-title":"J. Phys. Chem. A"},{"issue":"23","key":"2026080608134155700_cit138","doi-asserted-by":"publisher","first-page":"13244","DOI":"10.1103\/PhysRevB.45.13244","article-title":"Accurate and Simple Analytic Representation\nof the Electron-Gas Correlation Energy","volume":"45","author":"Perdew","year":"1992","journal-title":"Phys.\nRev. B:Condens. Matter Mater. Phys."},{"issue":"2","key":"2026080608134155700_cit139","doi-asserted-by":"publisher","first-page":"1372","DOI":"10.1063\/1.464304","article-title":"A New Mixing of Hartree-Fock and Local Density-Functional\nTheories","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"6","key":"2026080608134155700_cit140","doi-asserted-by":"publisher","first-page":"1245","DOI":"10.1080\/00268979100102941","article-title":"Ab Initio\nPseudopotentials for Hg through Rn","volume":"74","author":"Ku\u0308chle","year":"1991","journal-title":"Mol. Phys."},{"key":"2026080608134155700_cit141","doi-asserted-by":"publisher","first-page":"2257","DOI":"10.1063\/1.1677527","article-title":"Self-Consistent Molecular\nOrbital Methods. XII. further extensions of gaussian\u2500type basis\nsets for use in molecular orbital studies of organic molecules","volume":"56","author":"Hehre","year":"1972","journal-title":"J. Chem. Phys."},{"issue":"39","key":"2026080608134155700_cit142","doi-asserted-by":"publisher","first-page":"8765","DOI":"10.1021\/jp053415l","article-title":"Accurate\nGlobal\nPotential Energy Surface and Reaction Dynamics for the Ground State\nof HgBr2","volume":"109","author":"Balabanov","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"1","key":"2026080608134155700_cit143","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1016\/0009-2614(83)80647-2","article-title":"Mixed Representations for Diatomic\nSpectroscopic Data: Application to HgBr","volume":"102","author":"Tellinghuisen","year":"1983","journal-title":"Chem.\nPhys. Lett."},{"key":"2026080608134155700_cit144","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/0471678856.ch1","article-title":"Valence Bond Theory,\nIts History,\nFundamentals, and Applications: A Primer","volume":"20","author":"Shaik","year":"2004","journal-title":"Rev.\nComput. Chem."},{"issue":"S23","key":"2026080608134155700_cit145","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1002\/qua.560360824","article-title":"A Diagnostic for\nDetermining the\nQuality of Single-Reference Electron Correlation Methods","volume":"36","author":"Lee","year":"1989","journal-title":"Int. J. Quantum Chem."},{"issue":"2","key":"2026080608134155700_cit146","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1007\/BF00527711","article-title":"Theoretical\nInvestigations of Molecules Composed Only of Fluorine, Oxygen and\nNitrogen: Determination of the Equilibrium Structures of FOOF, (NO)2\nand FNNF and the Transition State Structure for FNNF Cis-Trans Isomerization","volume":"75","author":"Lee","year":"1989","journal-title":"Theor. Chim. Acta"},{"issue":"12","key":"2026080608134155700_cit147","doi-asserted-by":"publisher","first-page":"9734","DOI":"10.1063\/1.464352","article-title":"Open-shell Coupled-cluster Theory","volume":"98","author":"Jayatilaka","year":"1993","journal-title":"J. Chem. Phys."},{"issue":"3","key":"2026080608134155700_cit148","doi-asserted-by":"publisher","first-page":"362","DOI":"10.1016\/S0009-2614(03)00435-4","article-title":"Comparison\nof the T1 and D1 Diagnostics for Electronic\nStructure Theory: A New Definition for the Open-Shell D1 Diagnostic","volume":"372","author":"Lee","year":"2003","journal-title":"Chem. Phys. Lett."},{"issue":"2","key":"2026080608134155700_cit149","doi-asserted-by":"publisher","first-page":"460","DOI":"10.1021\/ct2006852","article-title":"Multireference Character\nfor 3d Transition-Metal-Containing Molecules","volume":"8","author":"Jiang","year":"2012","journal-title":"J. Chem. Theory Comput."},{"issue":"4","key":"2026080608134155700_cit150","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1016\/j.cplett.2011.05.007","article-title":"W4\u201311:\nA High-Confidence Benchmark Dataset for Computational Thermochemistry\nDerived from First-Principles W4 Data","volume":"510","author":"Karton","year":"2011","journal-title":"Chem.\nPhys. Lett."},{"issue":"14","key":"2026080608134155700_cit151","doi-asserted-by":"publisher","first-page":"144108","DOI":"10.1063\/1.2348881","article-title":"W4 Theory\nfor Computational Thermochemistry: In Pursuit of Confident Sub-kJ\/Mol\nPredictions","volume":"125","author":"Karton","year":"2006","journal-title":"J. Chem. Phys."},{"issue":"20","key":"2026080608134155700_cit152","doi-asserted-by":"publisher","first-page":"204105","DOI":"10.1063\/1.3008061","article-title":"A Survey of Factors\nContributing to Accurate Theoretical Predictions of Atomization Energies\nand Molecular Structures","volume":"129","author":"Feller","year":"2008","journal-title":"J. Chem. Phys."},{"issue":"9","key":"2026080608134155700_cit153","doi-asserted-by":"publisher","first-page":"7011","DOI":"10.1021\/cr400056a","article-title":"Diradicals","volume":"113","author":"Abe","year":"2013","journal-title":"Chem. Rev."},{"issue":"21","key":"2026080608134155700_cit154","doi-asserted-by":"publisher","first-page":"11291","DOI":"10.1021\/acs.chemrev.9b00260","article-title":"Do Diradicals Behave Like Radicals?","volume":"119","author":"Stuyver","year":"2019","journal-title":"Chem. Rev."},{"issue":"1","key":"2026080608134155700_cit155","doi-asserted-by":"publisher","first-page":"108","DOI":"10.1021\/cr200137a","article-title":"Multiconfiguration Self-Consistent\nField and Multireference Configuration Interaction Methods and Applications","volume":"112","author":"Szalay","year":"2012","journal-title":"Chem. Rev."},{"issue":"18","key":"2026080608134155700_cit156","doi-asserted-by":"publisher","first-page":"2186","DOI":"10.1039\/c7cc09949e","article-title":"From Open-Shell\nSinglet Diradicaloids to Polyradicaloids","volume":"54","author":"Gopalakrishna","year":"2018","journal-title":"Chem.\nCommun."},{"issue":"22","key":"2026080608134155700_cit157","doi-asserted-by":"publisher","first-page":"224108","DOI":"10.1063\/5.0004608","article-title":"The ORCA Quantum\nChemistry Program Package","volume":"152","author":"Neese","year":"2020","journal-title":"J. Chem. Phys."}],"container-title":["The Journal of Physical Chemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c02693","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/31\/6098\/66122920\/acs.jpca.6c02693.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/31\/6098\/66122920\/acs.jpca.6c02693.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,6]],"date-time":"2026-08-06T12:30:23Z","timestamp":1786019423000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/31\/6098\/5226678\/Neither-Cyclic-HgO3-nor-Biradicaloid-OHgOO"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,22]]},"references-count":155,"journal-issue":{"issue":"31","published-online":{"date-parts":[[2026,7,22]]},"published-print":{"date-parts":[[2026,8,6]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c02693","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.15002525\/v1","asserted-by":"object"}]},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,22]]}}}