Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H2 + Pt(1 1 1)

C. Crespos; M. A. Collins; E. Pijper; G. J. Kroes

doi:10.1016/S0009-2614(03)01033-9

Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H₂ + Pt(1 1 1)

C. Crespos, M. A. Collins, E. Pijper, G. J. Kroes^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

60 Citations (Scopus)

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.

Original language	English
Pages (from-to)	566-575
Number of pages	10
Journal	Chemical Physics Letters
Volume	376
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(03)01033-9
Publication status	Published - 31 Jul 2003

Access to Document

10.1016/S0009-2614(03)01033-9

Cite this

@article{679345d7368847f1b5414f86f569acda,

title = "Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H2 + Pt(1 1 1)",

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.",

author = "C. Crespos and Collins, \{M. A.\} and E. Pijper and Kroes, \{G. J.\}",

year = "2003",

month = jul,

day = "31",

doi = "10.1016/S0009-2614(03)01033-9",

language = "English",

volume = "376",

pages = "566--575",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "5-6",

}

TY - JOUR

T1 - Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction

T2 - H2 + Pt(1 1 1)

AU - Crespos, C.

AU - Collins, M. A.

AU - Pijper, E.

AU - Kroes, G. J.

PY - 2003/7/31

Y1 - 2003/7/31

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0141450457

U2 - 10.1016/S0009-2614(03)01033-9

DO - 10.1016/S0009-2614(03)01033-9

M3 - Article

SN - 0009-2614

VL - 376

SP - 566

EP - 575

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H₂ + Pt(1 1 1)

Abstract

Access to Document

Other files and links

Fingerprint

Cite this