Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction

The reaction between the cyano radical CN and cyanoacetylene molecule HC [Formula: see text] N 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 coe...

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Autores principales: Valença Ferreira de Aragão, Emília, Mancini, Luca, Faginas-Lago, Noelia, Rosi, Marzio, Skouteris, Dimitrios, Pirani, Fernando
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000235/
https://www.ncbi.nlm.nih.gov/pubmed/35408696
http://dx.doi.org/10.3390/molecules27072297
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author Valença Ferreira de Aragão, Emília
Mancini, Luca
Faginas-Lago, Noelia
Rosi, Marzio
Skouteris, Dimitrios
Pirani, Fernando
author_facet Valença Ferreira de Aragão, Emília
Mancini, Luca
Faginas-Lago, Noelia
Rosi, Marzio
Skouteris, Dimitrios
Pirani, Fernando
author_sort Valença Ferreira de Aragão, Emília
collection PubMed
description The reaction between the cyano radical CN and cyanoacetylene molecule HC [Formula: see text] N 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 HC [Formula: see text] N + 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.
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spelling pubmed-90002352022-04-12 Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction Valença Ferreira de Aragão, Emília Mancini, Luca Faginas-Lago, Noelia Rosi, Marzio Skouteris, Dimitrios Pirani, Fernando Molecules Article The reaction between the cyano radical CN and cyanoacetylene molecule HC [Formula: see text] N 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 HC [Formula: see text] N + 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. MDPI 2022-04-01 /pmc/articles/PMC9000235/ /pubmed/35408696 http://dx.doi.org/10.3390/molecules27072297 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Valença Ferreira de Aragão, Emília
Mancini, Luca
Faginas-Lago, Noelia
Rosi, Marzio
Skouteris, Dimitrios
Pirani, Fernando
Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
title Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
title_full Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
title_fullStr Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
title_full_unstemmed Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
title_short Semiempirical Potential in Kinetics Calculations on the HC(3)N + CN Reaction
title_sort semiempirical potential in kinetics calculations on the hc(3)n + cn reaction
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9000235/
https://www.ncbi.nlm.nih.gov/pubmed/35408696
http://dx.doi.org/10.3390/molecules27072297
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