Abstract
The quality of potential energy surfaces (PES) obtained from ab initio calculations is often tested in regions fairly close to the equilibrium geometries of the interacting systems, while very little is known about their reliability for configurations away from equilibrium. The present chapter intends to show that other possible ways have been developped over the last few years for directly evaluating either computed PES or empirical functional forms through the combined used of several different observables from dynamical experiments. The basic ingredients of the theory are briefly reviewed and examples are given for both ionic and neutral subreactive situations involving diatomics and simple atoms. They clearly show that dynamical properties indeed allow one to assess interaction potentials over a very wide range of possible configurations.
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Gianturco, F.A. (1989). Computational Tests of Potential Energy Surfaces from Dynamical Properties. In: Beltrán, J., Csizmadia, I.G. (eds) New Theoretical Concepts for Understanding Organic Reactions. NATO ASI Series, vol 267. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2313-3_10
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DOI: https://doi.org/10.1007/978-94-009-2313-3_10
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