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Author(s):   Huang, C.S.; Zhao, D.F.; Pei, L.S.; Chen, C.X.; Chen, Y.
Title:   Kinetics of C2 (a3?PI?u) reactions with sulfur containing molecules
Journal:   Chem. Phys. Lett.
Volume:   389
Page(s):   230 - 235
Year:   2004
Reference type:   Journal article
Squib:   2004HUA/ZHA230-235

Reaction:   C2(a3PIu) + SO2 → Products
Reaction order:   2
Temperature:   298 K
Pressure:  8.67E-3 bar
Rate expression:   2.33x10-12 [±1.7x10-13 cm3/molecule s]
Bath gas:   Ar
Category:  Experiment
Data type:   Absolute value measured directly
Pressure dependence:   None reported
Experimental procedure:   Static or low flow - Data taken vs time
Excitation technique:   Flash photolysis (laser or conventional)
Time resolution:   In real time
Analytical technique:   Laser induced fluorescence
Comments:   Products are likely abstraction channel C2 + SO2 -> C2O + SO.

Experimental study of the reaction of C2(a3Piu) with H2S, SO2, and CS2. Temperature 298 K. Total pressure 6.5 torr Argon. Reactant concentrations typically 1-10 E14 cm-3. Precursor concentration typically 6E13 cm-1. Excited state C2 produced by 266 nm laser photollysis of C2Cl4. Decay of C2 detected using LIF at 516.5 nm.

Ab initio studies were done to elucidate the mechanism of C2 + CS2 which proceeds nearly every collision. Computed energetics at CBS-QB3 level using B3lYP/6-311G++(d,p) geometries. Found C2 addition to CS2 to be barrierless with a heat of reaction of about 94 kJ/mol. The intermediate CCSCS can then dissociate with a barrier of 36 kJ/mol (relative to intermediate or -58 kJ/mol relative to reactants) to form CS + C2S which is about -80 kJ/mol exothermic relative to reactants.

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