H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations
We examine the dissociative adsorption of hydrogen on metal surfaces by employing a reduced dimensionality quantum scattering method. Using hyperspherical coordinates, we show how the six-dimensional (6D) H2/metal surface dissociation problem may be reduced to two dimensions by treating explicitly t...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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1996
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| _version_ | 1797105650497486848 |
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| author | Munn, N Clary, D |
| author_facet | Munn, N Clary, D |
| author_sort | Munn, N |
| collection | OXFORD |
| description | We examine the dissociative adsorption of hydrogen on metal surfaces by employing a reduced dimensionality quantum scattering method. Using hyperspherical coordinates, we show how the six-dimensional (6D) H2/metal surface dissociation problem may be reduced to two dimensions by treating explicitly the bonds breaking and forming, while adding zero-point energy corrections to , the effective potential for all other degrees of freedom. We present calculations of reaction probabilities for dissociation of H2 on Ni(100) in three dimensions and on Cu(111) in four dimensions using this approach, and show their substantial agreement with those obtained using far more expensive exact methods. Five-dimensional and 6D results for H2/Cu(111) are also presented, and compared to the lower-dimensional results. © 1996 American Institute of Physics. |
| first_indexed | 2024-03-07T06:50:21Z |
| format | Journal article |
| id | oxford-uuid:fc5a13c5-81d4-4524-89b2-c4ecb2e79c7e |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:50:21Z |
| publishDate | 1996 |
| record_format | dspace |
| spelling | oxford-uuid:fc5a13c5-81d4-4524-89b2-c4ecb2e79c7e2022-03-27T13:19:57ZH-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculationsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:fc5a13c5-81d4-4524-89b2-c4ecb2e79c7eEnglishSymplectic Elements at Oxford1996Munn, NClary, DWe examine the dissociative adsorption of hydrogen on metal surfaces by employing a reduced dimensionality quantum scattering method. Using hyperspherical coordinates, we show how the six-dimensional (6D) H2/metal surface dissociation problem may be reduced to two dimensions by treating explicitly the bonds breaking and forming, while adding zero-point energy corrections to , the effective potential for all other degrees of freedom. We present calculations of reaction probabilities for dissociation of H2 on Ni(100) in three dimensions and on Cu(111) in four dimensions using this approach, and show their substantial agreement with those obtained using far more expensive exact methods. Five-dimensional and 6D results for H2/Cu(111) are also presented, and compared to the lower-dimensional results. © 1996 American Institute of Physics. |
| spellingShingle | Munn, N Clary, D H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations |
| title | H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations |
| title_full | H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations |
| title_fullStr | H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations |
| title_full_unstemmed | H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations |
| title_short | H-2 dissociation on metal surfaces: Six-dimensional approximate quantum calculations |
| title_sort | h 2 dissociation on metal surfaces six dimensional approximate quantum calculations |
| work_keys_str_mv | AT munnn h2dissociationonmetalsurfacessixdimensionalapproximatequantumcalculations AT claryd h2dissociationonmetalsurfacessixdimensionalapproximatequantumcalculations |