Published February 12, 2024 | Version v1
Dataset Open

S-chains adsorbed onto amorphous water ice models

  • 1. Universitat Autònoma de Barcelona
  • 2. ROR icon Universidad Complutense de Madrid
  • 3. ROR icon Centro de Astrobiología
  • 4. Università degli Studi di Torino
  • 5. ROR icon Autonomous University of Barcelona

Description

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. 

Files

Frequencies.zip

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Additional details

Funding

QUANTUMGRAIN – Quantum Chemistry on Interstellar Grains 865657
European Commission
SUL4LIFE – The trail of sulphur: from molecular clouds to life 101096293
European Commission