In this work we characterize an initial van der Waals adduct in the potential energy surface of reaction between cyanoacetylene HC3 N and the cyano radical. The geometry of the CN-HC3 N adduct has been optimized through calculations employing ab initio methods. Results show that the energy of the adduct lays below the reactants. Additionally, a saddle point that connects the adduct to an important intermediate of the PES has been localized, with energy below the reactants. Calculations of the intermolecular potential have been performed and results show that the energy of the van der Waals adduct is higher than estimated with the ab initio methods.

Long-Range Complex in the HC3 N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential

Mancini L.;Faginas-Lago N.;Rosi M.;Balucani N.;Pirani F.
2021

Abstract

In this work we characterize an initial van der Waals adduct in the potential energy surface of reaction between cyanoacetylene HC3 N and the cyano radical. The geometry of the CN-HC3 N adduct has been optimized through calculations employing ab initio methods. Results show that the energy of the adduct lays below the reactants. Additionally, a saddle point that connects the adduct to an important intermediate of the PES has been localized, with energy below the reactants. Calculations of the intermolecular potential have been performed and results show that the energy of the van der Waals adduct is higher than estimated with the ab initio methods.
2021
978-3-030-87015-7
978-3-030-87016-4
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1499455
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