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 language | English |
|---|---|
| Pages (from-to) | 285-292 |
| Number of pages | 8 |
| Journal | Chemical Physics Letters |
| Volume | 298 |
| Issue number | 4-6 |
| Publication status | Published - 1998 |
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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 journal › Article
}
TY - JOUR
T1 - Monte Carlo sampling methods for determining potential energy surfaces using Shepard interpolation. the O(1D) + H2 system
AU - Ishida, Toshimasa
AU - Schatz, George C
PY - 1998
Y1 - 1998
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000797240&partnerID=8YFLogxK
M3 - Article
VL - 298
SP - 285
EP - 292
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -