Dynamics of the D(2)+Ni(100) collision system: Analysis of the reactive and inelastic channels

Boyukata M., Guvenc Z., Jackson B., Jellinek J.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.84, no.1, pp.48-57, 2001 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 84 Issue: 1
  • Publication Date: 2001
  • Doi Number: 10.1002/qua.1306
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.48-57
  • Gazi University Affiliated: No


The reactive and scattering channels of the D(2)(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D(2) and the atoms of the surface is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies less than or equal to1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state Dp molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. (C) 2001 John Wiley & Sons, Inc.