3 years ago

Classical Molecule–Surface Scattering in a Quantum Spirit: Application to H2/Pd(111) Nonactivated Sticking

Classical Molecule–Surface Scattering in a Quantum Spirit: Application to H2/Pd(111) Nonactivated Sticking
L. Bonnet, J. Decock, C. Crespos, P. Larrégaray
The semiclassical initial value representation is used to derive a simple expression for the sticking probability in nonactivated dissociative chemisorptions of diatomic molecules. This expression, whose calculation requires only the running of classical trajectories, takes into account two quantum mechanical effects: (i) the vibrational quantization of reflected molecules and (ii) a diffraction-mediated trapping of part of the incoming wave. For the title process, our approach leads to predictions in much better agreement with quantum scattering results than the standard quasiclassical trajectory method for a similar computational effort. Moreover, we provide a simple semiclassical explanation of the nonmonotonic dependence of the quantum sticking probability on the collision energy. In principle, the present approach should be applicable to nonactivated dissociative chemisorptions of polyatomic species for which quantum scattering calculations are generally beyond reach.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04829

DOI: 10.1021/acs.jpcc.7b04829

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.