caa a22 4500 605510962 CHVBK 20210128100648.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2707-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2707-0 Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system [Elektronische Daten] [Zhengyang Gao, Shaokun Lv, Weijie Yang, Pengfei Yang, Shuo Ji, Xinxin Meng] Ab initio calculations were performed to study the quantum chemistry reactions mechanisms among Hg0, elemental halogen and O3. The geometry of reactions, transition states (TS), intermediates (M) and products were optimized using the MP2 method at the SDD basis function level for Hg, and using 6-311++G (3df, 3pd) for other species. Molecular energies were calculated at QCISD (T) level with zero point energy. Activation energies were calculated along with pre-exponential factors . The reaction rate constants within 298-1800K were calculated according to transition state theory (TST). The influences of O3 on the reaction of Hg0 with halogen are discussed. Hg0 can be oxidized to Hg1+ by halogen and O3, and halogen and O3 can be arranged in decreasing order as: Br2 > BrO > O3 > Br > Cl, BrCl > HBr > HCl, Br2 > Cl2 according to reaction rate constants. When O3 is presented, Br2, HBr, BrCl, Cl2 and HCl react with O3 and are initially converted to BrO and ClO. O3 is unfavorable for oxidation of Hg0 by Br2. The mixture of HBr and O3 has better oxidizing Hg0 performance than HBr and O3. Cl is less effective than Br for oxidation of Hg0. Springer-Verlag Berlin Heidelberg, 2015 Mercury nationallicence Quantum chemistry calculation nationallicence O3 nationallicence Halogen species nationallicence Coal combustion nationallicence Gao Zhengyang School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut Lv Shaokun School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut Yang Weijie School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut Yang Pengfei School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut Ji Shuo School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut Meng Xinxin School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-9 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2707-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2707-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gao Zhengyang School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut NATIONALLICENCE 700 1- Lv Shaokun School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut NATIONALLICENCE 700 1- Yang Weijie School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut NATIONALLICENCE 700 1- Yang Pengfei School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut NATIONALLICENCE 700 1- Ji Shuo School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut NATIONALLICENCE 700 1- Meng Xinxin School of Energy and Power Engineering, North China Electric Power University, 071003, Baoding, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-9 1610-2940 21:6<1 2015 21 894