Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction

Emília Valença Ferreira de Aragão; Luca Mancini; Noelia Faginas-Lago; Marzio Rosi; Dimitrios Skouteris; Fernando Pirani

doi:10.3390/molecules27072297

Semiempirical Potential in Kinetics Calculations on the HC₃N + CN Reaction

Molecules. 2022 Apr 1;27(7):2297. doi: 10.3390/molecules27072297.

Authors

Emília Valença Ferreira de Aragão^{1

2}, Luca Mancini², Noelia Faginas-Lago², Marzio Rosi³, Dimitrios Skouteris¹, Fernando Pirani²

Affiliations

¹ Master-Tec Srl, Via Sicilia 41, 06128 Perugia, Italy.
² Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia, Italy.
³ Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125 Perugia, Italy.

Abstract

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.

Keywords: Improved Lennard–Jones; ab initio calculations; astrochemistry; chemical calculations; chemical reactions; semiempirical potential energy surface.