Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction
2022
Emília Valença Ferreira de Aragão | Luca Mancini | Noelia Faginas-Lago | Marzio Rosi | Dimitrios Skouteris | Fernando Pirani
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 &rarr: H + NCCCCN reaction obtained with this method is compared with previous theoretical and experimental investigations, showing strengths and weaknesses of the new presented approach.
显示更多 [+] 显示较少 [-]