Title: Theoretical and Experimental Investigation of the C2H + SO2 Reaction over the Range T = 295-800 K
Authors: Swinnen, Saartje
Elsama, Rehab I. M.
Nguyen, Vinh Son
Peeters, Jozef
Carl, Shaun ×
Nguyen, Minh #
Issue Date: Sep-2011
Publisher: Elsevier
Series Title: Chemical Physics Letters vol:513 issue:4-6 pages:201-207
Abstract: 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 N2 buffer gas. The temperature dependence of the rate constants is established as kSO2 (T) = (0.86 ± 0.08) T3.80±0.13 exp[−(1222 ± 79)/T] cm3 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.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Chemistry - miscellaneous
× corresponding author
# (joint) last author

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