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• W2045243145 endingPage "7460" @default.
• W2045243145 startingPage "7452" @default.
• W2045243145 abstract "The reaction of OH with ClO has been investigated by ab initio molecular orbital and variational transition state theory calculations. Both singlet and triplet potential energy surfaces predicted by the G2M method are presented. The reaction was shown to take place primarily over the singlet surface by two main channels producing HO2+Cl and HCl+O2(1Δ), with the former being dominant. The predicted total rate constant, kt=5.27×10−9 T1.03 exp (−40/T) cm3 molecule−1 s−1, and product branching ratios in the temperature range 200–500 K at P&lt;200 atm agree satisfactorily with experimental values. The computed branching ratios, k2/(k1+k2)=0.073 for HCl+1O2 and 0.045–0.048 for DCl+1O2 in the temperature range 200–500 K based on the recent experimental heat of formation for HO2 (4.0±0.8 kcal/mol) compare closely with the experimental values, 0.07±0.03 and 0.05±0.02, respectively. At higher temperatures (1000–2500 K), the branching ratios increase slightly to 0.084–0.137 and 0.061–0.111 for the OH and OD reactions, respectively. The rate constant for HO2+Cl and HCl+O2 production from OH+ClO in the temperature range, 500−2500 K, can be given by k1=3.4×10−13 T0.3 exp (725/T) and k2=5.85×10−19 T1.67 exp (1926/T) cm3 molecule−1 s−1, respectively." @default.
• W2045243145 created "2016-06-24" @default.
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• W2045243145 date "2002-04-15" @default.
• W2045243145 modified "2023-09-23" @default.
• W2045243145 title "<i>Ab initio</i> studies of ClOx reactions. I. Kinetics and mechanism for the OH+ClO reaction" @default.
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• W2045243145 doi "https://doi.org/10.1063/1.1467057" @default.
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