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Water Dimer Cation: Density Functional Theory vs Ab Initio Theory.

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Investigating the water dimer cation, this study reveals the disproportionated ionic structure is more stable. This finding is crucial for validating density functional theory (DFT) functionals for ionized molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Spectroscopy

Background:

  • The water dimer cation [(H2O)2(+)] is a fundamental species in understanding water ionization.
  • Two primary structures, the disproportionated ionic (Ion) and hydrazine-like (OO), have been proposed.
  • Accurate theoretical methods are essential for characterizing these structures and their properties.

Purpose of the Study:

  • To investigate the structure, interaction energy, electronic properties, and IR spectra of the water dimer cation.
  • To compare the stability and characteristics of the Ion and OO structures.
  • To evaluate the performance of various computational methods, including DFT and ab initio theories, for describing ionized water clusters.

Main Methods:

  • Density Functional Theory (DFT) with various functionals.
  • High-level ab initio theory, specifically coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)].
  • Complete Basis Set (CBS) extrapolation was employed for high-accuracy energy calculations.

Main Results:

  • The Ion structure is significantly more stable than the OO structure by 11.7 kcal/mol at the CCSD(T)/CBS limit.
  • Ionization of water clusters generates a hydronium cation (H3O(+)) and a hydroxy radical.
  • Transition barriers for interconversion between Ion and OO structures were calculated as ~15 and ~9 kcal/mol, respectively.
  • Möller-Pleset second-order perturbation (MP2) theory showed reasonable relative energies but inaccurate frequencies for the OO structure.
  • Most DFT functionals overstabilized the OO structure, while MPW1K and BH&HLYP functionals showed excellent agreement with CCSD(T)/CBS results.

Conclusions:

  • The disproportionated ionic structure is the dominant form of the water dimer cation.
  • The study highlights the critical dependence of calculated results on the chosen theoretical method.
  • Comparing the energies of the Ion and OO structures serves as a vital benchmark for assessing the reliability of DFT functionals for ionized molecular systems.