Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)

R.A. Olsen; H.F. Busnengo; A. Salin; M.F. Somers; G. Kroes; E.J. Baerends

doi:10.1063/1.1446852

Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)

R.A. Olsen, H.F. Busnengo, A. Salin, M.F. Somers, G. Kroes, E.J. Baerends

Theoretical Chemistry

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Abstract

A potential energy surface (PES) for a diatomic molecule interacting with a solid surface was constructed. Using corrugation-reducing procedure, the six dimensional PES were interpolated for the H

Original language	English
Pages (from-to)	3841-3855
Journal	Journal of Chemical Physics
Volume	116
Issue number	9
DOIs	https://doi.org/10.1063/1.1446852
Publication status	Published - 2002

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title = "Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)",

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AU - Somers, M.F.

AU - Kroes, G.

AU - Baerends, E.J.

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Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)

Abstract

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