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In this work, we present the Potential Energy Surface – PES of the reaction of C2H with C2H2 molecule. More precisely, we determined the geometries, frequencies, and electronic energies for the species involved in the C2H+C2H2 reaction pathways at the B3LYP/6-311++G(d,p) and CBS-QB3 levels. From this study, we calculated the Rate Constant for two pathways of the reaction via Transition State Theory TST. The reaction proceeds in two steps and rate constants were calculated for the temperature

Kinetic Mechanism Study of Reaction C2H + C2H2via TST

Kinetic Mechanism Study of Reaction C₂H + C₂H₂via TST