The Influence Of Low-Temperature Argon Matrix On Embedded Water Clusters. A Dft Theoretical Study

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)@Ar-m 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.