@article { , title = {Vibrational signature of a single water molecule adsorbed on Pt(111): toward a reliable anharmonic description}, 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.}, doi = {10.1021/acs.jpca.5b08543}, eissn = {1520-5215}, issn = {1089-5639}, issue = {47}, journal = {Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, \& general theory}, pages = {11583-11590}, publicationstatus = {Published}, publisher = {American Chemical Society}, url = {https://hull-repository.worktribe.com/output/382461}, volume = {119}, keyword = {Lasers and Light Matter Interactions, Specialist Research - Other, Direct anharmonic vibrational variation–perturbation, Adsorbed molecules on surfaces}, year = {2015}, author = {Benoit, David M.} }