Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction

The reaction between the cyano radical CN and cyanoacetylene molecule HC3N is of great interest in different astronomical fields, from star-forming regions to planetary atmospheres. In this work, we present a new synergistic theoretical approach for the derivation of the rate coefficient for gas phase neutral-neutral reactions. Statistic RRKM calculations on the Potential Energy Surface are coupled with a semiempirical analysis of the initial bimolecular interaction. The value of the rate coefficient for the HC3N + CN -> H + NCCCCN reaction obtained with this method is compared with previous theoretical and experimental investigations, showing strengths and weaknesses of the new presented approach.

Automated summary

In this study, a new theoretical approach is proposed to investigate the reaction between the cyano radical and cyanoacetylene molecule. The approach combines statistic RRKM calculations with a semiempirical analysis to derive the rate coefficient for this reaction. The obtained rate coefficient is compared with previous theoretical and experimental investigations, revealing the strengths and weaknesses of the new approach.