Monte Carlo sampling methods for determining potential energy surfaces using Shepard interpolation. the O(1D) + H2 system

Toshimasa Ishida, George C Schatz

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Shepard interpolation provides an effective way to define global analytical potential energy surfaces using ab initio energies, gradients and hessians as input. We examine Monte Carlo techniques for sampling geometries for the ab initio calculations, including the iterative determination of points which are used with the Shepard approach to optimize selected dynamical properties. Applications are presented to the O(1D) + H2 surface which demonstrate the effectiveness of the method under circumstances where trajectory-based sampling gives poor results.

Original languageEnglish
Pages (from-to)285-292
Number of pages8
JournalChemical Physics Letters
Volume298
Issue number4-6
Publication statusPublished - 1998

Fingerprint

Potential energy surfaces
interpolation
Interpolation
Computer systems
potential energy
sampling
Sampling
Trajectories
trajectories
gradients
Geometry
geometry
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Monte Carlo sampling methods for determining potential energy surfaces using Shepard interpolation. the O(1D) + H2 system. / Ishida, Toshimasa; Schatz, George C.

In: Chemical Physics Letters, Vol. 298, No. 4-6, 1998, p. 285-292.

Research output: Contribution to journalArticle

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