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Spatial Separation of Molecular Conformers and Clusters
10:37

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Published on: January 9, 2014

Dynamics and structural changes of small water clusters on ionization.

Han Myoung Lee1, Kwang S Kim

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

Journal of Computational Chemistry
|April 24, 2013
PubMed
Summary

Water cluster cations form hydronium ions and hydroxyl radicals upon ionization. Molecular dynamics simulations reveal an Eigen-like structure, not Zundel-like, for these ionized water clusters.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Understanding water ionization is crucial for chemical processes.
  • Theoretical studies on ionized water cluster dynamics and structures are limited.

Purpose of the Study:

  • Investigate structural changes and molecular dynamics of water cluster cations [(H2O)(n=2-6)(+)] upon ionization.
  • Evaluate theoretical methods for accuracy in predicting energetics and properties.

Main Methods:

  • Density Functional Theory (DFT)
  • Möller-Plesset second-order perturbation theory (MP2)
  • Coupled cluster theory [CCSD(T)]
  • Born-Oppenheimer Molecular Dynamics (BOMD) simulations

Main Results:

  • CCSD(T) calculations provide accurate interaction energies.
  • Most DFT functionals inaccurately predict energetics, but some show good agreement with high-level methods.
  • BOMD simulations indicate ionized water clusters adopt an Eigen-like structure with a hydronium cation.
  • A stable (H2O)5(+) cluster with a detached water molecule forms from ionized water hexamers.

Conclusions:

  • Ionization of water clusters leads to the formation of hydronium cation (H3O+) and hydroxyl radical moieties.
  • Reliable theoretical methods and BOMD simulations are essential for understanding water ionization dynamics.
  • The Eigen-like structure is favored over the Zundel-like form in ionized water clusters.