Molecular potential energy surfaces by interpolation

Abstract

The molecular potential energy surface governs the motion of the atomic nuclei for a molecule in an isolated electronic state. For a molecule of N atoms, this surface is a function of 3N-6 internal coordinates which determine the shape of the molecule. For molecules undergoing chemical reaction, the surface is a relatively complicated function of these many coordinates. Methods have now been developed which allow us to construct this surface as an interpolation of Taylor expansions of the surface around molecular configurations scattered throughout the accessible space. © Springer-Verlag Berlin Heidelberg 2003.