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

Böyükata M. | Zendy; Güvenç Z. B. | Zendy; Jackson B. | Zendy; Jellinek J. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

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

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

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research