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