Published August 31, 2023
| Version Version 1
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Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation
Creators
- 1. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy
- 2. Department of Physics, University of Trento, Trento, Italy
- 3. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Department of Civil and Environmental Engineering, Università degli studi di Perugia, Perugia, Italy
- 4. Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy
- 5. Department of Civil and Environmental Engineering, Università degli studi di Perugia, Perugia, Italy
Description
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.
Files
CH3OH+_rad_dissociation.zip
Files
(7.2 kB)
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md5:d944b60200abcd5ec55c11bcbafd9af1
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/D2CP02458F (DOI)