Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
The associative desorption of H2 (v,j) on a graphite(0001) surface via an Eley-Rideal mechanism has been studied theoretically. In our calculations we used a time-dependent wave packet method treating three degrees of freedom quantum mechanically. A newly developed potential energy surface based on...
| Huvudupphovsmän: | , , , |
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| Materialtyp: | Journal article |
| Språk: | English |
| Publicerad: |
2001
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| _version_ | 1826295654966624256 |
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| author | Meijer, A Farebrother, A Clary, D Fisher, A |
| author_facet | Meijer, A Farebrother, A Clary, D Fisher, A |
| author_sort | Meijer, A |
| collection | OXFORD |
| description | The associative desorption of H2 (v,j) on a graphite(0001) surface via an Eley-Rideal mechanism has been studied theoretically. In our calculations we used a time-dependent wave packet method treating three degrees of freedom quantum mechanically. A newly developed potential energy surface based on plane-wave density functional calculations was employed. In our 3D calculations we find less vibrational excitation for the product H2 molecules than in calculations that used only two degrees of freedom. However, the product H2 molecules are formed rotationally excited. This could have important implications for the chemistry of H2 in the interstellar medium and the interpretation of astronomical data. © 2001 American Chemical Society. |
| first_indexed | 2024-03-07T04:04:23Z |
| format | Journal article |
| id | oxford-uuid:c5a69e7f-971a-4e8a-a32e-baec2cd2d028 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T04:04:23Z |
| publishDate | 2001 |
| record_format | dspace |
| spelling | oxford-uuid:c5a69e7f-971a-4e8a-a32e-baec2cd2d0282022-03-27T06:32:32ZTime-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanismJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:c5a69e7f-971a-4e8a-a32e-baec2cd2d028EnglishSymplectic Elements at Oxford2001Meijer, AFarebrother, AClary, DFisher, AThe associative desorption of H2 (v,j) on a graphite(0001) surface via an Eley-Rideal mechanism has been studied theoretically. In our calculations we used a time-dependent wave packet method treating three degrees of freedom quantum mechanically. A newly developed potential energy surface based on plane-wave density functional calculations was employed. In our 3D calculations we find less vibrational excitation for the product H2 molecules than in calculations that used only two degrees of freedom. However, the product H2 molecules are formed rotationally excited. This could have important implications for the chemistry of H2 in the interstellar medium and the interpretation of astronomical data. © 2001 American Chemical Society. |
| spellingShingle | Meijer, A Farebrother, A Clary, D Fisher, A Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism |
| title | Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism |
| title_full | Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism |
| title_fullStr | Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism |
| title_full_unstemmed | Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism |
| title_short | Time-dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism |
| title_sort | time dependent quantum mechanical calculations on the formation of molecular hydrogen on a graphite surface via an eley rideal mechanism |
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