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

A. Vasylieva, I. Doroshenko, S. Stepanian, L. Adamowicz

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Pages (from-to)264-272
Number of pages9
JournalFizika Nizkikh Temperatur
Volume47
Issue number3
StatePublished - Mar 2021

Keywords

  • Argon
  • DFT/M06-2X calculations
  • IR spectroscopy
  • Low-temperature matrix isolation
  • Water clusters

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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