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|Title:||A first-principles potential energy surface and vibrational states for hydrogen on Cu(100)||Authors:||Lai, W.
|Issue Date:||15-Oct-2004||Citation:||Lai, 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||Abstract:||The 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.||Source Title:||Journal of Chemical Physics||URI:||http://scholarbank.nus.edu.sg/handle/10635/104711||ISSN:||00219606||DOI:||10.1063/1.1796236|
|Appears in Collections:||Staff Publications|
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