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Dynamics of the D 2 + Ni(100) collision system: Analysis of the reactive and inelastic channels
Author(s) -
Böyükata M.,
Güvenç Z. B.,
Jackson B.,
Jellinek J.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1306
Subject(s) - rotational–vibrational spectroscopy , collision , atomic physics , chemistry , dissociation (chemistry) , potential energy surface , inelastic collision , inelastic scattering , excitation , molecule , fragmentation (computing) , collision induced dissociation , molecular dynamics , scattering , translational energy , ground state , chemisorption , potential energy , physics , computational chemistry , excited state , adsorption , tandem mass spectrometry , quantum mechanics , computer security , computer science , operating system , mass spectrometry , chromatography , electron , organic chemistry
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 ≤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 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. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 48–57, 2001