Optimized stationary points on the potential energy surfaces of the N(2D) + CH2CHCN and CN + CH2CHCN reactions

This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(2D) + CH2CHCN (acrylonitrile) and CN + CH2CHCN. The PES has been published in our article “A Theoretical Investigation of the Reactions of N(2D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan” (Lecture Notes in Computer Science 2022, 13378, 246-259), that can be found in https://doi.org/10.1007/978-3-031-10562-3_18 . All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.

Related Organizations

University of Perugia
Italy

Keywords

Vinyl cyanide, Cyano Radical, Acrylonitrile, Planetary atmosphere, Ab initio calculations, Titan, Cyano ethylene, Astrochemistry

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