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- W3043568908 abstract "Abstract Two type routes of HCl···H2SO4-(trans, cis and cage) + HO and HO···H2SO4-(trans, cis and cage) + HCl in H2SO4-catalyzed HCl + HO reaction have been investigated by using CCSD(T)-F12a/cc-pVDZ-F12 //M06-2X/6–311++G(2d,2p) methods, and canonical variational transition state theory with small curvature tunneling. It is shown that the process of HCl···H2SO4-trans + HO is the most favorable in all H2SO4-assisted routes. Within the temperature range of 280–320 K, H2SO4 not only is more effective than HCOOH (0.01 ppbv) and NH3 (0.1 ppbv), but also are competitive with NH3 (10 ppbv) and HCOOH (2 ppbv). However, H2SO4 would not be able to compete with H2O (20–100% RH), NH3 (2900 ppbv), HCOOH (10 ppbv) and the naked reaction of HCl + HO due to its relatively lower concentration." @default.
- W3043568908 created "2020-07-23" @default.
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- W3043568908 date "2020-10-01" @default.
- W3043568908 modified "2023-09-24" @default.
- W3043568908 title "Sulfuric acid catalyzed HCl + HO → Cl + H2O reaction in troposphere: A quantum chemical investigation" @default.
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- W3043568908 doi "https://doi.org/10.1016/j.comptc.2020.112936" @default.
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