Jump to main content
Jump to site search

Issue 10, 2017
Previous Article Next Article

Simulations and spectra of water in CO matrices

Author affiliations


Models for the inclusion of water molecules in carbon monoxide matrices are developed using density functional theory applied to amorphous solid systems. The models cover a large range of systems for smaller or larger CO matrices with different water content, consisting of either individual H2O molecules or small clusters linked by H-bonds. The vibrational spectra of the samples are predicted at the minimum of their potential energy surface. The spectra allow instances where the water molecules remain isolated or form aggregates to be discerned, and they also provide an indication of the strength of the H-bonding, when present. The calculations support recent experimental observations that linked IR bands at 3707 cm−1 and 3617 cm−1 to the presence of unbound water molecules in water-poor CO/H2O mixed ices. Assignment of some observed bands to water dimers or trimers is suggested as well. The residual static pressure in fixed-volume simulation cells is also calculated.

Graphical abstract: Simulations and spectra of water in CO matrices

Back to tab navigation

Supplementary files

Publication details

The article was received on 02 Dec 2016, accepted on 20 Feb 2017 and first published on 20 Feb 2017

Article type: Paper
DOI: 10.1039/C6CP08248C
Phys. Chem. Chem. Phys., 2017,19, 7280-7287

  •   Request permissions

    Simulations and spectra of water in CO matrices

    R. Escribano, E. Artacho, A. Kouchi, T. Hama, Y. Kimura, H. Hidaka and N. Watanabe, Phys. Chem. Chem. Phys., 2017, 19, 7280
    DOI: 10.1039/C6CP08248C

Search articles by author