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Potential energy surfaces for the dynamics of elementary gas-surface processes

By Pablo Gamallo, L. Martin-Gondre, Ramón Sayós, Cédric Crespos and Pascal Larregaray

Abstract

A short review of current methods for the construction of adiabatic potential energy surfaces, fundamental to rationalize the dynamics of reactive elementary gas-surface processes, is presented. Analytical fitting schemes (e.g., periodic LEPS, reactive bond-order,...) as well as numerical interpolation schemes (e.g., corrugation reducing procedure, neural networks,...) are summarized and discussed. © Springer-Verlag Berlin Heidelberg 2013.Peer Reviewe

Publisher: 'Springer Science and Business Media LLC'
Year: 2014
DOI identifier: 10.1007/978-3-642-32955-5_2
OAI identifier: oai:digital.csic.es:10261/102561
Provided by: Digital.CSIC
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