{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T06:34:41Z","timestamp":1789972481645,"version":"4.0.1"},"reference-count":66,"publisher":"American Chemical Society (ACS)","issue":"42","license":[{"start":{"date-parts":[[2017,9,19]],"date-time":"2017-09-19T00:00:00Z","timestamp":1505779200000},"content-version":"vor","delay-in-days":726,"URL":"https:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2015,10,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Quantum chemical calculations have been carried out to investigate the structures, vibrational frequencies, and thermochemistry of the products of BrHg\u2022 reactions with atmospherically abundant radicals Y\u2022 (Y = NO2, HO2, ClO, BrO, or IO). The coupled cluster method with single and double excitations (CCSD), combined with relativistic effective core potentials, is used to determine the equilibrium geometries and harmonic vibrational frequencies of BrHgY species. The BrHg\u2013Y bond energies are refined using CCSD with a noniterative estimate of the triple excitations (CCSD(T)) combined with core\u2013valence correlation consistent basis sets. We also assess the performances of various DFT methods for calculating molecular structures and vibrational frequencies of BrHgY species. We attempted to estimate spin\u2013orbit coupling effects on bond energies computed by comparing results from standard and two-component spin\u2013orbit density functional theory (DFT) but obtained unphysical results. The results of the present work will provide guidance for future studies of the halogen-initiated chemistry of mercury.<\/jats:p>","DOI":"10.1021\/acs.jpca.5b04889","type":"journal-article","created":{"date-parts":[[2015,9,24]],"date-time":"2015-09-24T15:40:54Z","timestamp":1443109254000},"page":"10502-10510","source":"Crossref","is-referenced-by-count":33,"title":["Quality Structures, Vibrational Frequencies, and Thermochemistry\nof the Products of Reaction of BrHg\u2022 with NO2, HO2, ClO, BrO, and IO"],"prefix":"10.1021","volume":"119","author":[{"given":"Yuge","family":"Jiao","sequence":"first","affiliation":[{"name":"State University of New York , , , ,","place":["Syracuse, New York, United States, 13210"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Theodore S.","family":"Dibble","sequence":"additional","affiliation":[{"name":"State University of New York , , , ,","place":["Syracuse, New York, United States, 13210"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2015,9,24]]},"reference":[{"key":"2026090219302727200_cit1","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. 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