New potential energy function for four-atom reactions. Application to OH+H(2)
LAGROBO is a model for fitting analytical potential energy surfaces (PES) in which the potential function is expressed as a many-process expansion of rotating bond order (ROBO) potentials. The model is developed in bond order (BO) coordinates and shows several advantages. In particular, it can be us...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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1998
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| _version_ | 1797078004182024192 |
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| author | de Aspuru, G Clary, D |
| author_facet | de Aspuru, G Clary, D |
| author_sort | de Aspuru, G |
| collection | OXFORD |
| description | LAGROBO is a model for fitting analytical potential energy surfaces (PES) in which the potential function is expressed as a many-process expansion of rotating bond order (ROBO) potentials. The model is developed in bond order (BO) coordinates and shows several advantages. In particular, it can be used to make PESs for chemical reactions for which only limited ab initio information is available. Furthermore, it ensures a smooth potential surface and can describe all the different arrangement channels in a many-atom system. So far the LAGROBO model has been applied to three-atom systems. We report the formulation of the model for four-atom reactions. As an example, an analytical PES for the OH + H2 system has been assembled. |
| first_indexed | 2024-03-07T00:26:12Z |
| format | Journal article |
| id | oxford-uuid:7e39cb91-3b2c-44ea-81bc-6754ed5693c6 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T00:26:12Z |
| publishDate | 1998 |
| record_format | dspace |
| spelling | oxford-uuid:7e39cb91-3b2c-44ea-81bc-6754ed5693c62022-03-26T21:08:53ZNew potential energy function for four-atom reactions. Application to OH+H(2)Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:7e39cb91-3b2c-44ea-81bc-6754ed5693c6EnglishSymplectic Elements at Oxford1998de Aspuru, GClary, DLAGROBO is a model for fitting analytical potential energy surfaces (PES) in which the potential function is expressed as a many-process expansion of rotating bond order (ROBO) potentials. The model is developed in bond order (BO) coordinates and shows several advantages. In particular, it can be used to make PESs for chemical reactions for which only limited ab initio information is available. Furthermore, it ensures a smooth potential surface and can describe all the different arrangement channels in a many-atom system. So far the LAGROBO model has been applied to three-atom systems. We report the formulation of the model for four-atom reactions. As an example, an analytical PES for the OH + H2 system has been assembled. |
| spellingShingle | de Aspuru, G Clary, D New potential energy function for four-atom reactions. Application to OH+H(2) |
| title | New potential energy function for four-atom reactions. Application to OH+H(2) |
| title_full | New potential energy function for four-atom reactions. Application to OH+H(2) |
| title_fullStr | New potential energy function for four-atom reactions. Application to OH+H(2) |
| title_full_unstemmed | New potential energy function for four-atom reactions. Application to OH+H(2) |
| title_short | New potential energy function for four-atom reactions. Application to OH+H(2) |
| title_sort | new potential energy function for four atom reactions application to oh h 2 |
| work_keys_str_mv | AT deaspurug newpotentialenergyfunctionforfouratomreactionsapplicationtoohh2 AT claryd newpotentialenergyfunctionforfouratomreactionsapplicationtoohh2 |