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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Ozone-water 1:1 complexes O3-H2O: an ab initio study.

Hiroto Tachikawa1, Shigeaki Abe

  • 1Division of Molecular Chemistry, Graduate School of Chemistry, Hokkaido University, Sapporo 060-8628, Japan. hiroto@eng.hokudai.ac.jp

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Ab initio calculations reveal three stable structures for ozone-water complexes. The most stable form exhibits dipole orientation, aligning with experimental rotational constants and providing insights into ozone-water interactions.

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Area of Science:

  • Computational Chemistry
  • Molecular Interactions
  • Atmospheric Chemistry

Background:

  • Ozone (O3) and water (H2O) are crucial atmospheric molecules.
  • Understanding their interactions is vital for atmospheric modeling.
  • Previous studies have explored these complexes, but detailed structural and electronic properties require further investigation.

Purpose of the Study:

  • To elucidate the stable structures and electronic states of the ozone-water 1:1 complex.
  • To determine the binding energies and compare different structural configurations.
  • To validate theoretical findings with experimental data.

Main Methods:

  • Ab initio molecular orbital (MO) calculations were employed.
  • Quadratic Configuration Interaction with Singles and Doubles (QCISD) method was utilized.
  • High-level basis sets (6-311++G(3df,3pd)) were used for accurate energy calculations.

Main Results:

  • Three stable structures of the ozone-water complex were identified: dipole orientation, cis, and trans forms.
  • The dipole orientation form, with C(s) symmetry, was found to be the most stable.
  • Calculated binding energies were 2.39 (dipole), 2.27 (cis), and 2.30 (trans) kcal/mol.
  • Rotational constants for the dipole orientation form closely matched experimental values.

Conclusions:

  • The dipole orientation structure is the most energetically favorable configuration for the ozone-water complex.
  • Theoretical calculations provide a reliable method for characterizing ozone-water interactions.
  • These findings enhance our understanding of atmospheric chemical processes involving ozone and water.