EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS
Calculations on the D + HBr → DBr + H and D + HI → DI + H reactions are reported. A three-dimensional, quantum-dynamical approximation is used which involves applying the energy sudden approximation to the entrance channel hamiltonian and the centrifugal sudden approximation to the exit channel hami...
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| Format: | Journal article |
| Language: | English |
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1982
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| _version_ | 1797071490779185152 |
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| author | Clary, D |
| author_facet | Clary, D |
| author_sort | Clary, D |
| collection | OXFORD |
| description | Calculations on the D + HBr → DBr + H and D + HI → DI + H reactions are reported. A three-dimensional, quantum-dynamical approximation is used which involves applying the energy sudden approximation to the entrance channel hamiltonian and the centrifugal sudden approximation to the exit channel hamiltonian. Results of integral and differential cross sections, rate coefficients and rotational distributions are presented. Diatomics-in-molecules potential-energy surfaces have been used in the computations. The HBrH potential has been optimesed so that the calculated room-temperature rate coefficient agrees with experiment. This potential has a barrier height of 0.237 eV. Rate coefficient computations for the four reactions H′ + H″ Cl → - H′Cl + H″ (H′, H″ = H or D) are also reported. These results, for a LEPS surface, agree well with those obtained in quasiclassical trajectory and variational transition state theory calculations. © 1982. |
| first_indexed | 2024-03-06T22:54:01Z |
| format | Journal article |
| id | oxford-uuid:5fc51398-7077-462a-ae84-4da812ed8990 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T22:54:01Z |
| publishDate | 1982 |
| record_format | dspace |
| spelling | oxford-uuid:5fc51398-7077-462a-ae84-4da812ed89902022-03-26T17:49:01ZEXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMSJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:5fc51398-7077-462a-ae84-4da812ed8990EnglishSymplectic Elements at Oxford1982Clary, DCalculations on the D + HBr → DBr + H and D + HI → DI + H reactions are reported. A three-dimensional, quantum-dynamical approximation is used which involves applying the energy sudden approximation to the entrance channel hamiltonian and the centrifugal sudden approximation to the exit channel hamiltonian. Results of integral and differential cross sections, rate coefficients and rotational distributions are presented. Diatomics-in-molecules potential-energy surfaces have been used in the computations. The HBrH potential has been optimesed so that the calculated room-temperature rate coefficient agrees with experiment. This potential has a barrier height of 0.237 eV. Rate coefficient computations for the four reactions H′ + H″ Cl → - H′Cl + H″ (H′, H″ = H or D) are also reported. These results, for a LEPS surface, agree well with those obtained in quasiclassical trajectory and variational transition state theory calculations. © 1982. |
| spellingShingle | Clary, D EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS |
| title | EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS |
| title_full | EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS |
| title_fullStr | EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS |
| title_full_unstemmed | EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS |
| title_short | EXCHANGE-REACTIONS OF HYDROGEN HALIDES WITH HYDROGENIC ATOMS |
| title_sort | exchange reactions of hydrogen halides with hydrogenic atoms |
| work_keys_str_mv | AT claryd exchangereactionsofhydrogenhalideswithhydrogenicatoms |