Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2+Pt(111)

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

doi:10.1063/1.1637337

Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H₂+Pt(111)

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

^*Corresponding author for this work

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

93 Citations (Scopus)

Abstract

The technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation method could be used efficiently to yield accurate PES for activated molecule-surface reactions.

Original language	English
Pages (from-to)	2392-2404
Number of pages	13
Journal	Journal of Chemical Physics
Volume	120
Issue number	5
DOIs	https://doi.org/10.1063/1.1637337
Publication status	Published - 1 Feb 2004

Access to Document

10.1063/1.1637337

Cite this

@article{ada1eca769894c19a852704cc25f74cc,

title = "Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2+Pt(111)",

abstract = "The technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation method could be used efficiently to yield accurate PES for activated molecule-surface reactions.",

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

year = "2004",

month = feb,

day = "1",

doi = "10.1063/1.1637337",

language = "English",

volume = "120",

pages = "2392--2404",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "5",

}

TY - JOUR

T1 - Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction

T2 - H2+Pt(111)

AU - Crespos, C.

AU - Collins, M. A.

AU - Pijper, E.

AU - Kroes, G. J.

PY - 2004/2/1

Y1 - 2004/2/1

N2 - The technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation method could be used efficiently to yield accurate PES for activated molecule-surface reactions.

AB - The technique to determine the potential energy surface (PES) for a molecule-surface reaction was presented using modified Shepard (MS) interpolation method. The efficiency and accuracy of the interpolation method for an activated multidimensional molecule-surface reactive problem was also analyzed. The efficiency of the interpolation method was tested by using an already existing PES to provide the input data required for the concentration of the new PES. It was shown that the MS interpolation method could be used efficiently to yield accurate PES for activated molecule-surface reactions.

UR - http://www.scopus.com/inward/record.url?scp=1442306209&partnerID=8YFLogxK

U2 - 10.1063/1.1637337

DO - 10.1063/1.1637337

M3 - Article

SN - 0021-9606

VL - 120

SP - 2392

EP - 2404

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 5

ER -

Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H₂+Pt(111)

Abstract

Access to Document

Other files and links

Fingerprint

Cite this