Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.1796236
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dc.titleA first-principles potential energy surface and vibrational states for hydrogen on Cu(100)
dc.contributor.authorLai, W.
dc.contributor.authorXie, D.
dc.contributor.authorYang, J.
dc.contributor.authorZhang, D.H.
dc.date.accessioned2014-10-28T03:10:54Z
dc.date.available2014-10-28T03:10:54Z
dc.date.issued2004-10-15
dc.identifier.citationLai, W., Xie, D., Yang, J., Zhang, D.H. (2004-10-15). A first-principles potential energy surface and vibrational states for hydrogen on Cu(100). Journal of Chemical Physics 121 (15) : 7434-7439. ScholarBank@NUS Repository. https://doi.org/10.1063/1.1796236
dc.identifier.issn00219606
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/104711
dc.description.abstractThe adiabatic potential energy surface (PES) for atomic hydrogen on Cu(100) surface was investigated using density function calculations. The vibrational band structure was calculated for the atomic hydrogen using a discrete variable representation. The calculated vibrational frequencies were found to be converging with the experimental results. The results show that the the vibrational states A1 0, A1 1, E 1 and B2 1 of H/Cu(100) exhibit strong localized character and very narrow bandwidths and the other excited vibrational states have considerable localized character and broad bandwidths.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1063/1.1796236
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCOMPUTATIONAL SCIENCE
dc.description.doi10.1063/1.1796236
dc.description.sourcetitleJournal of Chemical Physics
dc.description.volume121
dc.description.issue15
dc.description.page7434-7439
dc.description.codenJCPSA
dc.identifier.isiut000224269300049
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