Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
An arrangement channel hyperspherical coordinate method for performing quantum scattering calculations on four-atom reactions is formulated. This method treats the vibrational and rotational states in different arrangement channels by a close-coupling expansion in nonorthogonal functions. The method...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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1997
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| _version_ | 1826260794946355200 |
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| author | Pogrebnya, S Echave, J Clary, D |
| author_facet | Pogrebnya, S Echave, J Clary, D |
| author_sort | Pogrebnya, S |
| collection | OXFORD |
| description | An arrangement channel hyperspherical coordinate method for performing quantum scattering calculations on four-atom reactions is formulated. This method treats the vibrational and rotational states in different arrangement channels by a close-coupling expansion in nonorthogonal functions. The method is applied to the calculation of state-to-state probabilities for the OH+H2→H2O+H reaction. Good agreement is found with cumulative and state-selected reaction probabilities previously calculated by other methods. The major advantage of this general approach is that the whole S matrix can be obtained in a single calculation. © 1997 American Institute of Physics. |
| first_indexed | 2024-03-06T19:11:23Z |
| format | Journal article |
| id | oxford-uuid:16e4c729-6adc-4916-8761-2b4fcf9dd5d4 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:11:23Z |
| publishDate | 1997 |
| record_format | dspace |
| spelling | oxford-uuid:16e4c729-6adc-4916-8761-2b4fcf9dd5d42022-03-26T10:33:56ZQuantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+HJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:16e4c729-6adc-4916-8761-2b4fcf9dd5d4EnglishSymplectic Elements at Oxford1997Pogrebnya, SEchave, JClary, DAn arrangement channel hyperspherical coordinate method for performing quantum scattering calculations on four-atom reactions is formulated. This method treats the vibrational and rotational states in different arrangement channels by a close-coupling expansion in nonorthogonal functions. The method is applied to the calculation of state-to-state probabilities for the OH+H2→H2O+H reaction. Good agreement is found with cumulative and state-selected reaction probabilities previously calculated by other methods. The major advantage of this general approach is that the whole S matrix can be obtained in a single calculation. © 1997 American Institute of Physics. |
| spellingShingle | Pogrebnya, S Echave, J Clary, D Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H |
| title | Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H |
| title_full | Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H |
| title_fullStr | Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H |
| title_full_unstemmed | Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H |
| title_short | Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H |
| title_sort | quantum theory of four atom reactions using arrangement channel hyperspherical coordinates formulation and application to oh h 2 lt gt h2o h |
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