http://arxiv.org/abs/2212.11312
In this work we characterize an initial van der Waals adduct in the potential energy surface of reaction between cyanoacetylene HC3N and the cyano radical. The geometry of the CN-HC3N 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.
E. Aragão, L. Mancini, N. Faginas-Lago, et. al.
Fri, 23 Dec 22
52/58
Comments: 13 pages, 5 figures. Preprint version submitted to LNCS (Springer) ICCSA2021