Low Temperature Physics: 47, 242 (2021); https://doi.org/10.1063/10.0003525
The influence of low-temperature argon matrix on embedded water clusters. A DFT theoretical study
A. Vasylieva1, I. Doroshenko1, S. Stepanian2, and L. Adamowicz3,4
1Taras Shevchenko National University of Kyiv, Kyiv 01601, Ukraine
2B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine Kharkiv 61103, Ukraine
3Department of Chemistry and Biochemistry, University of Arizona, Tucson AZ 85721, USA
4Interdisciplinary Center for Modern Technologies, Nicolaus Copernicus University Toruń PL 87-100, Poland
Received November 16, 2020, published online January 26, 2021
Computer simulations of an argon fcc crystal fragment with embedded water clusters of different sizes are performed using the quantum mechanical DFT/M06-2X method. The effect of the argon matrix on the structural, energy, and spectral parameters of individual water clusters are investigated. The formation energies of (H2O)n@Arm complexes, as well as deformation energies of water clusters and of the argon crystal involved in the embedment, are computed for n = 1–7. Matrix shifts of the IR vibrational frequencies of water clusters isolated in argon matrices are predicted based on the results of the calculations. The predictions indicate a possibility of the formation of small stable water complexes in low-temperature argon matrices.
Key words: IR spectroscopy, low-temperature matrix isolation, argon, water clusters, DFT/M06-2X calculations.