Dissociative chemisorption of N2 on Rhenium: Dynamics at low impact energies

Gert D. Billing; Annette Guldberg; Niels Engholm Henriksen; Flemming Yssing Hansen

doi:10.1016/0301-0104(90)85015-O

Dissociative chemisorption of N₂ on Rhenium: Dynamics at low impact energies

Gert D. Billing, Annette Guldberg, Niels Engholm Henriksen, Flemming Yssing Hansen

University of Copenhagen

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The dissociative chemisorption of nitrogen on the (0001) rhenium surface is studied at low impact energies, where tunnelling processes are important. A quantum-classical model is used in which two coordinates, the distance from the surface and the vibrational coordinate, are treated quantum mechanically using the FFT (fast Fourier transform) technique. Also normal modes of the solid are quantized using a quantum boson approach and the remaining degrees of freedom are treated classically. Full corrugation of the surface and phonon coupling to infinite order as well as rotational motion of the diatom are included in the model.

Original language	English
Journal	Chemical Physics
Volume	147
Issue number	1
Pages (from-to)	1-11
ISSN	0301-0104
DOIs	https://doi.org/10.1016/0301-0104(90)85015-O
Publication status	Published - 1990

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title = "Dissociative chemisorption of N2 on Rhenium: Dynamics at low impact energies",

abstract = "The dissociative chemisorption of nitrogen on the (0001) rhenium surface is studied at low impact energies, where tunnelling processes are important. A quantum-classical model is used in which two coordinates, the distance from the surface and the vibrational coordinate, are treated quantum mechanically using the FFT (fast Fourier transform) technique. Also normal modes of the solid are quantized using a quantum boson approach and the remaining degrees of freedom are treated classically. Full corrugation of the surface and phonon coupling to infinite order as well as rotational motion of the diatom are included in the model.",

author = "Billing, {Gert D.} and Annette Guldberg and Henriksen, {Niels Engholm} and Hansen, {Flemming Yssing}",

year = "1990",

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AU - Hansen, Flemming Yssing

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AB - The dissociative chemisorption of nitrogen on the (0001) rhenium surface is studied at low impact energies, where tunnelling processes are important. A quantum-classical model is used in which two coordinates, the distance from the surface and the vibrational coordinate, are treated quantum mechanically using the FFT (fast Fourier transform) technique. Also normal modes of the solid are quantized using a quantum boson approach and the remaining degrees of freedom are treated classically. Full corrugation of the surface and phonon coupling to infinite order as well as rotational motion of the diatom are included in the model.

U2 - 10.1016/0301-0104(90)85015-O

DO - 10.1016/0301-0104(90)85015-O

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