A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3)
We present calculations on reactions of the type X + CZ3Y → XY + CZ3 using a reduced-dimensionality model with two degrees of freedom. Only the Y-C vibrational mode n1 of CZ3Y and the stretching vibration of X-Y are treated explicitly in the scattering problem. An approximation accounting for the um...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
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2003
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| _version_ | 1797062985738354688 |
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| author | Kerkeni, B Clary, D |
| author_facet | Kerkeni, B Clary, D |
| author_sort | Kerkeni, B |
| collection | OXFORD |
| description | We present calculations on reactions of the type X + CZ3Y → XY + CZ3 using a reduced-dimensionality model with two degrees of freedom. Only the Y-C vibrational mode n1 of CZ3Y and the stretching vibration of X-Y are treated explicitly in the scattering problem. An approximation accounting for the umbrella n2 mode of CZ3 has been introduced. A direct comparison with previous calculations of state-selected reaction cross sections is made on the reactions O(3P) + CH4 → OH + CH3 and O(3P) + CH3D → OD + CH3. The results show that the approximation applied, in which the umbrella mode is not accounted for explicitly in the scattering calculations, gives good results for some vibrationally selected reaction cross sections. In agreement with previous results, we find that the umbrella mode is more efficient in promoting the O(3P) + CH4 → OH + CH3 reaction and that the stretching vibration enhances the O(3P) + CH3D → OD + CH3 reaction. |
| first_indexed | 2024-03-06T20:53:22Z |
| format | Journal article |
| id | oxford-uuid:385a3d4b-b567-4731-8062-be425d419eff |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:53:22Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | oxford-uuid:385a3d4b-b567-4731-8062-be425d419eff2022-03-26T13:49:31ZA simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3)Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:385a3d4b-b567-4731-8062-be425d419effEnglishSymplectic Elements at Oxford2003Kerkeni, BClary, DWe present calculations on reactions of the type X + CZ3Y → XY + CZ3 using a reduced-dimensionality model with two degrees of freedom. Only the Y-C vibrational mode n1 of CZ3Y and the stretching vibration of X-Y are treated explicitly in the scattering problem. An approximation accounting for the umbrella n2 mode of CZ3 has been introduced. A direct comparison with previous calculations of state-selected reaction cross sections is made on the reactions O(3P) + CH4 → OH + CH3 and O(3P) + CH3D → OD + CH3. The results show that the approximation applied, in which the umbrella mode is not accounted for explicitly in the scattering calculations, gives good results for some vibrationally selected reaction cross sections. In agreement with previous results, we find that the umbrella mode is more efficient in promoting the O(3P) + CH4 → OH + CH3 reaction and that the stretching vibration enhances the O(3P) + CH3D → OD + CH3 reaction. |
| spellingShingle | Kerkeni, B Clary, D A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3) |
| title | A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3) |
| title_full | A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3) |
| title_fullStr | A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3) |
| title_full_unstemmed | A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3) |
| title_short | A simplified reduced-dimensionality study to treat reactions of the type X+CZ(3)Y -> XY+CZ(3) |
| title_sort | simplified reduced dimensionality study to treat reactions of the type x cz 3 y gt xy cz 3 |
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