DOI: 10.1063/1.466801. Molecular potential energy surfaces by interpolation

Molecular potential energy surfaces by interpolation

10.1063/1.466801

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A moving interpolation technique which provides an accurate representation of potential energy surfaces for polyatomic molecules is presented. The method uses the ab initio energy, energy gradient, and second derivatives calculated at dynamically important configurations. The interpolant of the energy and its derivatives converges to the exact value with increasing number of data. A procedure is given for finding the optimum configurations at which ab initio calculations are performed. The method is demonstrated by application to the six-dimensional surface of a diatomic plus diatomic reaction.

Bibliography

Ischtwan, J., & Collins, M. A. (1994). Molecular potential energy surfaces by interpolation. The Journal of Chemical Physics, 100(11), 8080â8088.

Authors 2

Josef Ischtwan (first)
Michael A. Collins (additional)

References 33 Referenced 446

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 10:17 a.m.)
Indexed	2 weeks, 3 days ago (Aug. 5, 2025, 8:12 a.m.)
Issued	31 years, 2 months ago (June 1, 1994)
Published	31 years, 2 months ago (June 1, 1994)
Published Print	31 years, 2 months ago (June 1, 1994)

Funders 0

None

BibTeX

@article{Ischtwan_1994, title={Molecular potential energy surfaces by interpolation}, volume={100}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466801}, DOI={10.1063/1.466801}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ischtwan, Josef and Collins, Michael A.}, year={1994}, month=jun, pages={8080–8088} }

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