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CH3O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water.

W M C Sameera1, Bethmini Senevirathne2, Stefan Andersson2,3

  • 1Institute of Low Temperature Science, Hokkaido University, N19-W8, Kita-ku, Sapporo, Hokkaido 060-0819, Japan.

The Journal of Physical Chemistry. A
|December 28, 2020
PubMed
Summary
This summary is machine-generated.

The binding energy of the methoxy radical (CH3O) on interstellar ice surfaces was calculated. Binding is stronger on amorphous solid water (ASW) than hexagonal ice (Ih), with electrostatic interactions being key.

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Area of Science:

  • Computational chemistry
  • Astrochemistry
  • Surface science

Background:

  • Interstellar ice plays a crucial role in the formation of molecules in space.
  • Understanding radical-ice interactions is vital for astrochemical models.

Purpose of the Study:

  • To calculate the binding energies of the methoxy radical (CH3O) on hexagonal ice (Ih) and amorphous solid water (ASW).
  • To investigate the factors influencing CH3O binding on interstellar ice surfaces.

Main Methods:

  • Utilized the ONIOM(QM:MM) computational method to determine binding energies.
  • Employed wB97X-D/def2-TZVP for quantum mechanics and AMBER/AMOEBA09 for molecular mechanics.
  • Performed energy decomposition analysis to understand interaction contributions.

Main Results:

  • Calculated binding energies range from 0.10–0.50 eV, with an average of 0.32 eV.
  • CH3O binding is stronger on ASW surfaces compared to Ih surfaces.
  • Electrostatic interactions and Pauli repulsions significantly contribute to the binding energy.

Conclusions:

  • The ONIOM(QM:MM) method provides accurate binding energies at a reduced computational cost.
  • The choice of force field in QM:MM calculations impacts the computed binding energies.
  • This study offers quantitative data on CH3O radical binding crucial for understanding interstellar chemistry.