Published December 8, 2021
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XYZ files & Spin densities and Molecular Orbitals for "Quantum mechanical simulations of the radical-radical chemistry on icy surfaces"
Creators
- 1. Univ. Grenoble Alpes, CNRS, Institut de Planetologie et d'Astrophysique de Grenoble (IPAG), 38000 Grenoble, France & Departament de Quimica, Universitat Autonoma de Barcelona, Bellaterra, 08193, Catalonia, Spain
- 2. Departament de Quimica, Universitat Autonoma de Barcelona, Bellaterra, 08193, Catalonia, Spain
- 3. Univ. Grenoble Alpes, CNRS, Institut de Planetologie et d'Astrophysique de Grenoble (IPAG), 38000 Grenoble, France
- 4. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Universita degli Studi di Torino, via P. Giuria 7, 10125, Torino, Italy
- 5. Dipartimento di Chimica, Biologia e Biotecnologie, Universita di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy & Osservatorio Astrosico di Arcetri, Largo E. Fermi 5, 50125 Firenze, Italy & Univ. Grenoble Alpes, CNRS, Institut de Planetologie et d'Astrophysique de Grenoble (IPAG), 38000 Grenoble, France
- 6. Master-Tech, I-06123 Perugia, Italy
Contributors
Researcher:
- 1. Univ. Grenoble Alpes, CNRS, Institut de Planetologie et d'Astrophysique de Grenoble (IPAG), 38000 Grenoble, France & Departament de Quimica, Universitat Autonoma de Barcelona, Bellaterra, 08193, Catalonia, Spain
Description
1. Structures of the optimized geometries obtained when investigating radical--radical reactions on the surfaces of amorphous water ices mimicking the chemical processes that take place in the interstellar medium.
Structures in XYZ format, all together in a single PDF file.
2. Figures of the spin densities and molecular orbitals (the ones corresponding to the unpaired electrons) of each one of the stationary points on the PESs, the adsorbed geometries, and the isolated radicals for reference.
Files
SpinDensities_MolecOrbs.pdf
Files
(167.0 MB)
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