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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

Online
ISSN
2196-7156
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Volume 227, Issue 9-11

Issues

Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics

Vanessa Jane Bukas / Jörg Meyer / Maite Alducin
  • Centro de Física de Materiales CFM, Centro Mixto CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Karsten Reuter
Published Online: 2013-08-05 | DOI: https://doi.org/10.1524/zpch.2013.0410

Abstract

In honoring the seminal contribution of Henry Eyring and Michael Polanyi who first introduced the concept of potential energy surfaces (PESs) to describe chemical reactions in gas-phase [Z. Phys. Chem. 12, 279–311, (1931)], this work comes to review and assess state-of-the-art approaches towards first-principle based modeling in the field of gas-surface dynamics. Within the Born-Oppenheimer and frozen surface approximations, the O2-Ag(100) interaction energetics are used as a showcase system to accentuate the complex landscape exhibited by the PESs employed to describe the impingement of diatomics on metal substrates and draw attention to the far-from-trivial task of continuously representing them within all six molecular degrees of freedom. To this end, the same set of ab initio reference data obtained within Density Functional Theory (DFT) are continuously represented by two different state-of-the-art high-dimensional approaches, namely the Corrugation-Reducing Procedure and Neural Networks. Exploiting the numerically undemanding nature of the resulting representations, a detailed static evaluation is performed on both PESs based on an extensive global minima search. The latter proved particularly illuminating in revealing representation deficiencies which affect the dynamical picture yet go otherwise unnoticed within the so-called “divide-and-conquer” approach.

Keywords: PES; Gas-Surface Dynamics; Dissociative Sticking Probability; Corrugation-Reducing Procedure; Neural Networks; Global Minima Search

About the article

Received: 2013-03-08

Published Online: 2013-08-05

Published in Print: 2013-11-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 9-11, Pages 1523–1542, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0410.

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© 2013 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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[2]
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The Journal of Physical Chemistry C, 2017
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