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Spectroscopic studies play a key role in the identification and analysis ofinterstellar ices and their structure. Some molecules have been identifiedwithin the interstellar ices either as pure, mixed, or even as layeredstructures. Absorption band features of water ice can significantly change withthe presence of different types of impurities (CO, CO2, CH3OH, H2CO, etc.). Inthis work, we carried out a theoretical investigation to understand thebehavior of water band frequency, and strength in the presence of impurities.The computational study has been supported and complemented by some infraredspectroscopy experiments aimed at verifying the effect of HCOOH, NH3 , and CH3OH on the band profiles of pure H2O ice. Specifically, we explored the effecton the band strength of libration, bending, bulk stretching, and free-OHstretching modes. Computed band strength profiles have been compared with ournew and existing experimental results, thus pointing out that vibrational modesof H2O and their intensities can change considerably in the presence ofimpurities at different concentrations. In most cases, the bulk stretching modeis the most affected vibration, while the bending is the least affected mode.HCOOH was found to have a strong influence on the libration, bending, and bulkstretching band profiles. In the case of NH3, the free-OH stretching banddisappears when the impurity concentration becomes 50%. This work willultimately aid a correct interpretation of future detailed spaceborneobservations of interstellar ices by means of the upcoming JWST mission.

A Systematic Study on the Absorption Features of Interstellar Ices in Presence of Impurities