Abstract
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.
Original language | English (US) |
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Pages (from-to) | 264-272 |
Number of pages | 9 |
Journal | Fizika Nizkikh Temperatur |
Volume | 47 |
Issue number | 3 |
State | Published - Mar 2021 |
Keywords
- Argon
- DFT/M06-2X calculations
- IR spectroscopy
- Low-temperature matrix isolation
- Water clusters
ASJC Scopus subject areas
- General Physics and Astronomy