Dynamics of the D2 + Ni(100) collision system: Analysis of the reactive and inelastic channels

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dc.contributor.authorBöyükata M.
dc.contributor.authorGüvenç Z.B.
dc.contributor.authorJackson B.
dc.contributor.authorJellinek J.
dc.date.accessioned2024-07-22T08:25:27Z
dc.date.available2024-07-22T08:25:27Z
dc.date.issued2001
dc.description.abstractThe reactive and scattering channels of the D2(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D2 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 D2 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.
dc.identifier.DOI-ID10.1002/qua.1306
dc.identifier.issn00207608
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/20438
dc.language.isoEnglish
dc.rightsAll Open Access; Bronze Open Access
dc.subjectAtomic physics
dc.subjectChemisorption
dc.subjectComputer simulation
dc.subjectDeuterium
dc.subjectDissociation
dc.subjectGround state
dc.subjectMathematical models
dc.subjectMolecular vibrations
dc.subjectNickel
dc.subjectPotential energy
dc.subjectProbability distributions
dc.subjectSurface phenomena
dc.subjectCollision system
dc.subjectMolecular adsorption
dc.subjectMolecular dynamics simulations
dc.subjectPotential energy function
dc.subjectRovibrational states
dc.subjectMolecular dynamics
dc.titleDynamics of the D2 + Ni(100) collision system: Analysis of the reactive and inelastic channels
dc.typeArticle

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