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Vibrational signature of a single water molecule adsorbed on Pt(111): toward a reliable anharmonic description

Benoit, David M.

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry



Abstract

In this study, we present a thorough benchmarking of our direct anharmonic vibrational variation-perturbation approach for adsorbed molecules on surfaces. We then use our method to describe the vibrational structure of a water molecule adsorbed on a Pt(111) surface and compare our results with the available experimental data. By using an explicitly correlated hybrid method to describe the molecule-surface interaction, we improve on the initial periodic PBE/DZP potential energy landscape and obtain vibrational frequencies that are of near-experimental accuracy. We introduce an implementation of anharmonic z-polarized IR intensity calculation and explain the absence of antisymmetric O-H stretch in the experimental data for the adsorbed water molecule, while the symmetric O-H stretch is predicted to be visible.

Journal Article Type Article
Publication Date Nov 4, 2015
Journal Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
Print ISSN 1089-5639
Electronic ISSN 1520-5215
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 119
Issue 47
Pages 11583-11590
Institution Citation Benoit, D. M. (2015). Vibrational signature of a single water molecule adsorbed on Pt(111): toward a reliable anharmonic description. The journal of physical chemistry. A, 119(47), 11583-11590. https://doi.org/10.1021/acs.jpca.5b08543
DOI https://doi.org/10.1021/acs.jpca.5b08543
Keywords Direct anharmonic vibrational variation–perturbation, Adsorbed molecules on surfaces
Publisher URL http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b08543

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