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Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications

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Potential Energy Surfaces

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 71))

Abstract

Every molecular dynamics investigation (scattering, spectroscopy, etc.) needs information about the interaction potential or the potential energy surface PES (Fig. 1), e. g. either in the form of a full multidimensional hypersurface or in the form of single values of the potential and its derivatives at special values of the coordinates.

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  1. Theoretische Chemie, Universität Siegen, D-57068, Siegen, Germany

    Ralph Jaquet

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  1. Institute of Theoretical Chemistry, Karl-Franzens-Universität Graz, Strassoldogasse 10, A-8010, Graz, Austria

    Alexander F. Sax

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Jaquet, R. (1999). Interpolation and fitting of potential energy surfaces: Concepts, recipes and applications. In: Sax, A.F. (eds) Potential Energy Surfaces. Lecture Notes in Chemistry, vol 71. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-46879-7_3

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