Semiempirical Potential in Kinetics Calculations on the HC3N + CN Reaction |
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| Authors: | Emí lia Valenç a Ferreira de Aragã o,Luca Mancini,Noelia Faginas-Lago,Marzio Rosi,Dimitrios Skouteris,Fernando Pirani |
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| Affiliation: | 1.Master-Tec Srl, Via Sicilia 41, 06128 Perugia, Italy; (E.V.F.d.A.); (D.S.);2.Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia, Italy; (L.M.); (F.P.);3.Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125 Perugia, Italy |
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| Abstract: | ![]()
The reaction between the cyano radical CN and cyanoacetylene molecule HCN 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 HCN + 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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| Keywords: | astrochemistry, ab initio calculations, semiempirical potential energy surface, Improved Lennard– Jones, chemical reactions, chemical calculations |
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