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

Benoit, David M.

Authors

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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.

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

Journal Article Type Article
Acceptance Date Nov 4, 2015
Online Publication Date Nov 16, 2015
Publication Date Nov 4, 2015
Deposit Date Dec 11, 2015
Publicly Available Date Nov 23, 2017
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
DOI https://doi.org/10.1021/acs.jpca.5b08543
Keywords Direct anharmonic vibrational variation–perturbation, Adsorbed molecules on surfaces
Public URL https://hull-repository.worktribe.com/output/382461
Publisher URL http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b08543

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