The influence of low-temperature argon matrix on embedded water clusters. A DFT theoretical study

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.

Insight into the Binding of Argon to Cyclic Water Clusters from Symmetry-Adapted Perturbation Theory

“…Although the noble gases are inert under these types of experimental conditions, they can still perturb the molecules and complexes being studied [3,7,31,51,55,[72][73][74][75][76][77]. Several studies involving Ar-tagged complexes demonstrate the potential of Ar to engage in favorable intermolecular dispersion and induction interactions when utilized as an isotropic probe of electron density to provide insight into regions of a molecule or molecular cluster of interest [51,53,54,58,59,[62][63][64][65]68,78].…”