Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

ONIOM(QM:AMOEBA09) Study on Binding Energies and Binding Preference of OH, HCO, and CH3 Radicals on Hexagonal Water Ice (Ih)

ONIOM(QM:AMOEBA09) Study on Binding Energies and Binding Preference of OH, HCO, and CH3 Radicals on Hexagonal Water Ice (Ih)
Stefan Andersson, Bethmini Senevirathne, Gunnar Nyman, Feliu Maseras, W. M. C. Sameera
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04105

DOI: 10.1021/acs.jpcc.7b04105

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.