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Citation: Liu Yun-Zhen, Hu Chang-Jin, Pei Lin-Sen, Chen Cong-Xiang, Ma Xing-Xiao. Experimental and Theoretical Study on the Reaction of CCl₂＋H₂O[J]. Acta Physico-Chimica Sinica, ;2003, 19(06): 481-486. doi: 10.3866/PKU.WHXB20030601 shu

Experimental and Theoretical Study on the Reaction of CCl₂＋H₂O

1.
Open Laboratory of Bond Selective Chemistry, Department of Chemical Physics, University of Science and Technology of China, Hefei　230026

Received Date: 14 October 2002
Available Online: 15 June 2003

Absolute rate constant for the reaction of CCl2 radical with H2O is obtained as (5.45±0.95)×10－14 cm3•molecule－1•s－1 by LPLIF technique. The CCl2 is first produced by 213 nm laser photolysis of CCl4. The mechanism for the reaction CCl2＋H2O has been studied using a highlevel ab initio G2MP2 method. It is found that there are two reaction mechanisms: insertion and additionelimination. The three primary product channels, HCl＋HClCO， HCl＋transClCOH and HCl＋cisClCOH, are studied in detail. Moreover, the branch ratios are calculated using RRKMTST and convention transition state theories. The calculations show that at lower temperatures the major product channel is HCl＋HCClO via the insretion of C atom of CCl2 into OH bond of H2O, whereas the formation of HCl＋transClCOH dominates at higher temperatures.
- CCl2 radical;Rate constant;Ab initio theoretical calculation;　 RRKM (RiceRamspergerKasselMarcus) theory
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Experimental and Theoretical Study on the Reaction of CCl2＋H2O

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Experimental and Theoretical Study on the Reaction of CCl₂＋H₂O