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

Journal Article · Sun Jul 15 04:00:00 EDT 2001 · Int. J. Quant. Chem.

DOI:https://doi.org/10.1002/qua.1306· OSTI ID:943258

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

The reactive and scattering channels of the D{sub 2}(v j)+Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D{sub 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 {<=}1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state D{sub 2} 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.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 943258
• Report Number(s): ANL/CHM/JA-38662
• Journal Information: Int. J. Quant. Chem., Journal Name: Int. J. Quant. Chem. Journal Issue: 1 ; Jul. 15, 2001 Vol. 84; ISSN IJQCB2; ISSN 0020-7608
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CHEMISORPTION
COLLISIONS
DEUTERIUM
DISSOCIATION
INTERACTIONS
MATHEMATICAL MODELS
MOLECULAR DYNAMICS METHOD
NICKEL
POTENTIAL ENERGY
ROTATIONAL STATES
VIBRATIONAL STATES