S-chains adsorbed onto amorphous water ice models

  1. Perrero, Jessica 1
  2. Leire, Beitia-Antero 2
  3. Fuente, Asunción 3
  4. Ugliengo, Piero 4
  5. Albert Rimola 1
  1. 1 Universitat Autònoma de Barcelona
    info

    Universitat Autònoma de Barcelona

    Barcelona, España

    ROR https://ror.org/052g8jq94

  2. 2 Universidad Complutense de Madrid
    info

    Universidad Complutense de Madrid

    Madrid, España

    ROR 02p0gd045

  3. 3 Centro de Astrobiología
    info

    Centro de Astrobiología

    Madrid, España

    ROR https://ror.org/038szmr31

  4. 4 University of Turin
    info

    University of Turin

    Turín, Italia

    ROR https://ror.org/048tbm396

Erakutsi afiliazioak +

Argitaletxea: Zenodo

Argitalpen urtea: 2024

Mota: Dataset

DOI: 10.5281/ZENODO.10650677 GOOGLE SCHOLAR lock_openSarbide irekia editor

Laburpena

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. 

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