Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation

Authors: De Aragão, Emília Valença Ferreira; Richardson, Vincent; He, Xiao; Pirani, Fernando; Mancini, Luca; Faginas-Lago, Noelia; Rosi, Marzio; +2 Authors

doi: 10.5281/zenodo.8305175 , 10.5281/zenodo.8305174

Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation

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Abstract

This Zip file contains the optimized stationary points structures of the potential energy surface (PES) for the dissociation of the CH3OH˙+ cation. The PES has been published in our paper “Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study” (Phys. Chem. Chem. Phys., 2022, 24, 22437-22452), that can be found in https://doi.org/10.1039/D2CP02458F . All calculations have been performed with Gaussian 09, Revision D.01 and the structures were optimized at ωB97X-D/aug-cc-pVTZ level of theory.

Related Organizations

University of Trento
Italy
University of Perugia
Italy

Keywords

PES, ion-molecule reaction, Electronic Structures Calculations, ion-neutral reaction, CH3OH˙+ cation, Astrochemistry

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