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Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule�surface reaction: H 2 + Pt(111)

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Date

2003

Authors

Crespos, C
Collins, Michael
Pijper, E
Kroes, G

Journal Title

Journal ISSN

Volume Title

Publisher

Elsevier

Abstract

A modified Shepard interpolation method, developed for constructing potential energy surfaces (PESs) for gas phase reactions, has been adapted to generate PESs for molecule-surface reactions, and applied to the dissociative chemisorption of H2 on Pt(111). To provide a test of the method, the input data were taken from an existing PES. Reaction probabilities computed using classical and quantum dynamics on the new PES are in excellent agreement with results for the old PES, the construction of which required twice as many points. This shows that the modified Shepard interpolation method can be used efficiently to build PESs which yield accurate dynamics results for molecule-surface reactions.

Description

Keywords

Keywords: article; calculation; chemical reaction; dissociation; energy; gas; molecular dynamics; molecular interaction; probability; quantum chemistry; surface property

Citation

URI

http://hdl.handle.net/1885/87646

Collections

Open Access Research

Source

Chemical Physics Letters

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1016/S0009-2614(03)01033-9

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