S-chains adsorbed onto amorphous water ice models
- Perrero, Jessica 1
- Leire, Beitia-Antero 2
- Fuente, Asunción 3
- Ugliengo, Piero 4
- Albert Rimola 1
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1
Universitat Autònoma de Barcelona
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2
Universidad Complutense de Madrid
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3
Centro de Astrobiología
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4
University of Turin
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Editor: Zenodo
Any de publicació: 2024
Tipus: Dataset
Resum
This Supporting Material contains: The fractional coordinates of DFT optimized adsorption complexes for crystalline and amorphous periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code; The images of Raman and IR spectra computed for gas phase and adsorbed S-chains. The frequencies and their intensities computed for each species in gas phase, adsorbed in the cavity region and on the flat region.