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Related Experiment Videos

Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms.

Ilgyou Shin1, Mina Park, Seung Kyu Min

  • 1Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.

The Journal of Chemical Physics
|December 28, 2006
PubMed
Summary
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The 2D structure of protonated water cluster H(+)(H(2)O)(7) is energetically favored over 3D structures, even with zero-point energy corrections. This finding clarifies the controversial 2D-3D transition in protonated water clusters.

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Quantum Chemistry

Background:

  • The dimensionality of protonated water clusters, specifically H(+)(H(2)O)(7), is a subject of ongoing debate.
  • Previous studies yield conflicting results regarding the energetic preference of 2D versus 3D structures, particularly when incorporating zero-point energy (ZPE) corrections.

Purpose of the Study:

  • To definitively determine the energetically most stable structure of the protonated water cluster H(+)(H(2)O)(7).
  • To resolve the controversy surrounding the 2D to 3D structural transition by employing advanced computational methods.

Main Methods:

  • Utilized complete basis set (CBS) limit calculations with the resolution of the identity (RI) approximation at Moller-Plesset second-order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) levels.

Related Experiment Videos

  • Incorporated anharmonic zero-point vibrational energy (ZPVE) corrections.
  • Performed Car-Parrinello molecular dynamics (CPMD) simulations to account for thermal and dynamic effects.
  • Analyzed vibrational spectra from MP2/aug-cc-pVDZ calculations.

    • Main Results:

    • The 2D Zundel-type structure is found to be the lowest in energy for H(+)(H(2)O)(7), although nearly isoenergetic to the 3D structure for D(+)(D(2)O)(7).
    • The favored 2D structure exhibits quantum probabilistic distributions, including characteristics of the Eigen-type configuration.
    • Vibrational spectra from CPMD and MP2 calculations align well with experimental data, supporting the 2D Zundel-type structure.

    Conclusions:

    • The 2D Zundel-type configuration is the most stable structure for H(+)(H(2)O)(7).
    • Quantum effects and thermal dynamics play a crucial role in determining the preferred structure.
    • This study provides a clear resolution to the long-standing debate on the dimensionality of protonated water clusters.