### 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(^{1}D) + H_{2} surface which demonstrate the effectiveness of the method under circumstances where trajectory-based sampling gives poor results.

Original language | English |
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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( ^{1}D) + H_{2} system.** / Ishida, Toshimasa; Schatz, George C.

Research output: Contribution to journal › Article

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*Chemical Physics Letters*, vol. 298, no. 4-6, pp. 285-292.

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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.

UR - http://www.scopus.com/inward/record.url?scp=0000797240&partnerID=8YFLogxK

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 -