PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION
Quantum scattering calculations are reported of the CN rotational distributions obtained in the reaction H + HCN → H2 + CN. The rotating bond approximation (RBA) is used with a potential energy surface based on ab initio data. The product rotational distributions of CN are found to be relatively ins...
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| Format: | Journal article |
| Language: | English |
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1995
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| _version_ | 1797104280035917824 |
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| author | Clary, D |
| author_facet | Clary, D |
| author_sort | Clary, D |
| collection | OXFORD |
| description | Quantum scattering calculations are reported of the CN rotational distributions obtained in the reaction H + HCN → H2 + CN. The rotating bond approximation (RBA) is used with a potential energy surface based on ab initio data. The product rotational distributions of CN are found to be relatively insensitive to the degree of excitation of the CH stretching vibration and the collision energy. They are very sensitive, however, to the degree of initial excitation in the HCN bending mode and show the structures predicted by a simple Franck-Condon projection of the HCN bending mode onto the product CN rotation. Good agreement with experiment is obtained for the CN rotational distributions calculated for the reaction with four quanta in the initial CH stretching vibration of HCN. The importance of the CN rotational distributions for providing information on the potential energy surfaces for the X + HCN → HX + CN reactions (X = H, O, and Cl) is also discussed. © 1995 American Chemical Society. |
| first_indexed | 2024-03-07T06:31:37Z |
| format | Journal article |
| id | oxford-uuid:f62b2ecc-5924-44fe-86be-e680dcbc1e57 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:31:37Z |
| publishDate | 1995 |
| record_format | dspace |
| spelling | oxford-uuid:f62b2ecc-5924-44fe-86be-e680dcbc1e572022-03-27T12:33:10ZPRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTIONJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:f62b2ecc-5924-44fe-86be-e680dcbc1e57EnglishSymplectic Elements at Oxford1995Clary, DQuantum scattering calculations are reported of the CN rotational distributions obtained in the reaction H + HCN → H2 + CN. The rotating bond approximation (RBA) is used with a potential energy surface based on ab initio data. The product rotational distributions of CN are found to be relatively insensitive to the degree of excitation of the CH stretching vibration and the collision energy. They are very sensitive, however, to the degree of initial excitation in the HCN bending mode and show the structures predicted by a simple Franck-Condon projection of the HCN bending mode onto the product CN rotation. Good agreement with experiment is obtained for the CN rotational distributions calculated for the reaction with four quanta in the initial CH stretching vibration of HCN. The importance of the CN rotational distributions for providing information on the potential energy surfaces for the X + HCN → HX + CN reactions (X = H, O, and Cl) is also discussed. © 1995 American Chemical Society. |
| spellingShingle | Clary, D PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION |
| title | PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION |
| title_full | PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION |
| title_fullStr | PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION |
| title_full_unstemmed | PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION |
| title_short | PRODUCT CN ROTATIONAL DISTRIBUTIONS FROM THE H+HCN REACTION |
| title_sort | product cn rotational distributions from the h hcn reaction |
| work_keys_str_mv | AT claryd productcnrotationaldistributionsfromthehhcnreaction |