ONIOM(QM:AMOEBA09) Study on Binding Energies and Binding Preference of OH, HCO, and CH<inf>3</inf> Radicals on Hexagonal Water Ice (I<inf>h</inf>)

W. M.C. Sameera, Bethmini Senevirathne, Stefan Andersson, Feliu Maseras, Gunnar Nyman

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7 Citations (Scopus)

Abstract

© 2017 American Chemical Society. We have combined the AMOEBA09 polarizable force field with the ONIOM(QM:MM) method to rationalize binding energies and binding preferences of the OH, HCO, and CH3 radicals on crystalline water ice (Ih). ONIOM(M062X:AMOEBA09) and ONIOM(wB97XD:AMOEBA) calculations suggest that the dangling hydrogen (d-H) or dangling oxygen (d-O) on the binding sites play an important role on the binding energies. Depending on the dangling nature at the binding site, a range of binding energies is found for the OH radical (0.67-0.20 eV), HCO radical (0.42-0.12 eV), and CH3 radical (0.26-0.11 eV). The binding energies of these radicals are larger in the presence of both d-H and d-O at the binding site. On the other hand, binding energies are weaker in the presence of only d-H or d-O at the binding site. The ONIOM(QM:AMOEBA09) methodology is found to be a useful approach to calculate binding energies of atoms, radicals, and molecules on Ih.
Original languageEnglish
Pages (from-to)15223-15232
JournalJournal of Physical Chemistry C
Volume121
Issue number28
DOIs
Publication statusPublished - 20 Jul 2017

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