화학공학소재연구정보센터
Chemical Physics Letters, Vol.513, No.4-6, 201-207, 2011
Theoretical and experimental investigation of the C2H + SO2 reaction over the range T=295-800 K
Absolute rate constants for the gas-phase reaction C2H + SO2 are experimentally determined over the temperature range 295-800 K. C2H radicals are generated by pulsed 193-nm photolysis of C2H2 in the presence of SO2 and He or N-2 buffer gas. The temperature dependence of the rate constants is established as k(SO2) (T) = (0.86 +/- 0.08) T-3.80 +/- 0.13 exp[-(1222 +/- 79)/T] cm(3) s(-1). The rate constants are moderately high at these temperatures and show negative temperature dependence. CCSD(T)/6-311++G(3df,2p) calculations of the potential energy surface confirm experimental findings and show that the reaction products are HCCO + SO. (C) 2011 Elsevier B.V. All rights reserved.