Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br-
The gas-phase SN2 reaction Cl-+CH3Br(v,k)→ClCH3(v′k′) + Br- has been studied using reduced dimensionality time independent quantum scattering theory. The C-Br and C-Cl stretching degrees of freedom (quantum numbers v and v′) and the azimuthal angle (rotation of the CH3 group; quantum numbers k and k...
| Autors principals: | , |
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| Format: | Journal article |
| Idioma: | English |
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1999
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| _version_ | 1826263283339886592 |
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| author | Schmatz, S Clary, D |
| author_facet | Schmatz, S Clary, D |
| author_sort | Schmatz, S |
| collection | OXFORD |
| description | The gas-phase SN2 reaction Cl-+CH3Br(v,k)→ClCH3(v′k′) + Br- has been studied using reduced dimensionality time independent quantum scattering theory. The C-Br and C-Cl stretching degrees of freedom (quantum numbers v and v′) and the azimuthal angle (rotation of the CH3 group; quantum numbers k and k′) are treated explicitly. An infinite order sudden approximation and Radau coordinates for the stretching modes are used. The scattering problem is formulated in hyperspherical coordinates. A potential energy surface of Wang, Zhu, and Hase is used. It is found that this surface can reproduce the experimentally observed independence of the rate constant on the internal temperature of CH3Br only if it is scaled to enable the transition state geometry to agree with high level ab initio data. The reaction cross sections show the propensity rule Δk = 0 for the azimuthal rotation. © 1999 American Institute of Physics. |
| first_indexed | 2024-03-06T19:49:17Z |
| format | Journal article |
| id | oxford-uuid:23692528-4f60-4b3b-90dd-62ab540f9157 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:49:17Z |
| publishDate | 1999 |
| record_format | dspace |
| spelling | oxford-uuid:23692528-4f60-4b3b-90dd-62ab540f91572022-03-26T11:44:12ZQuantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br-Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:23692528-4f60-4b3b-90dd-62ab540f9157EnglishSymplectic Elements at Oxford1999Schmatz, SClary, DThe gas-phase SN2 reaction Cl-+CH3Br(v,k)→ClCH3(v′k′) + Br- has been studied using reduced dimensionality time independent quantum scattering theory. The C-Br and C-Cl stretching degrees of freedom (quantum numbers v and v′) and the azimuthal angle (rotation of the CH3 group; quantum numbers k and k′) are treated explicitly. An infinite order sudden approximation and Radau coordinates for the stretching modes are used. The scattering problem is formulated in hyperspherical coordinates. A potential energy surface of Wang, Zhu, and Hase is used. It is found that this surface can reproduce the experimentally observed independence of the rate constant on the internal temperature of CH3Br only if it is scaled to enable the transition state geometry to agree with high level ab initio data. The reaction cross sections show the propensity rule Δk = 0 for the azimuthal rotation. © 1999 American Institute of Physics. |
| spellingShingle | Schmatz, S Clary, D Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br- |
| title | Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br- |
| title_full | Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br- |
| title_fullStr | Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br- |
| title_full_unstemmed | Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br- |
| title_short | Quantum scattering calculations on the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br- |
| title_sort | quantum scattering calculations on the s n 2 reaction cl ch3br gt clch3 br |
| work_keys_str_mv | AT schmatzs quantumscatteringcalculationsonthesn2reactionclch3brgtclch3br AT claryd quantumscatteringcalculationsonthesn2reactionclch3brgtclch3br |