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

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dc.contributor.author Böyükata, Mustafa
dc.contributor.author Güvenç, Büşra
dc.contributor.author Jackson, Bret
dc.contributor.author Jellinek, Johanna
dc.date.accessioned 2020-04-10T12:54:56Z
dc.date.available 2020-04-10T12:54:56Z
dc.date.issued 2001
dc.identifier.citation Boyukata, M...et al. "Dynamics of the D(2)+Ni(100) collision system: Analysis of the reactive and inelastic channels" 3rd European Conference on Computational Chemistry, Vol.84, No.1, pp.48-57, (2001). tr_TR
dc.identifier.issn 0020-7608
dc.identifier.uri http://hdl.handle.net/20.500.12416/3059
dc.description.abstract 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. tr_TR
dc.language.iso eng tr_TR
dc.publisher Wiley-Blackwell tr_TR
dc.relation.isversionof 10.1002/qua.1306 tr_TR
dc.rights info:eu-repo/semantics/closedAccess tr_TR
dc.subject Diatomic Molecule tr_TR
dc.subject Crystal Surface tr_TR
dc.subject Chemisorption tr_TR
dc.subject Molecular Surface Collision tr_TR
dc.subject Nickel tr_TR
dc.subject Molecular Dynamics tr_TR
dc.title Dynamics of the D(2)+Ni(100) collision system: Analysis of the reactive and inelastic channels tr_TR
dc.type workingPaper tr_TR
dc.relation.journal 3rd European Conference on Computational Chemistry tr_TR
dc.identifier.volume 84 tr_TR
dc.identifier.issue 1 tr_TR
dc.identifier.startpage 48 tr_TR
dc.identifier.endpage 57 tr_TR
dc.contributor.department Çankaya Ünversitesi, Mühendislik Fakültesi, Elektronik ve Haberleşme Mühendisliği Bölümü tr_TR


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