A statistical quasiclassical trajectory model for atom-diatom insertion reactions.
A statistical model based on the quasiclassical trajectory method is presented in this work for atom-diatom insertion reactions. The basic difference between this and the corresponding statistical quantum model (SQM) lies in the fact that trajectories instead of wave functions are propagated in the...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
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2007
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| _version_ | 1797102759379468288 |
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| author | Aoiz, F Sáez Rábanos, V González-Lezana, T Manolopoulos, D |
| author_facet | Aoiz, F Sáez Rábanos, V González-Lezana, T Manolopoulos, D |
| author_sort | Aoiz, F |
| collection | OXFORD |
| description | A statistical model based on the quasiclassical trajectory method is presented in this work for atom-diatom insertion reactions. The basic difference between this and the corresponding statistical quantum model (SQM) lies in the fact that trajectories instead of wave functions are propagated in the entrance and exit channels. Other than this the two formulations are entirely similar. In particular, it is shown that conservation of parity can be taken into account in a natural and precise way in the statistical quasiclassical trajectory (SQCT) model. Additionally, the SQCT model complies with the principle of detailed balance and overcomes the problem of the zero point energy in the products. As a test, the model is applied to the H3+ and H+D2 exchange reactions. The excellent agreement between the SQCT and SQM results, especially in the case of the differential cross sections, indicates that the effect of tunneling through the centrifugal barrier is negligible. The effect of ignoring quantum mechanical parity conservation is also investigated. |
| first_indexed | 2024-03-07T06:10:22Z |
| format | Journal article |
| id | oxford-uuid:ef47c96c-eca1-4c86-93ab-7ca4981a0942 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T06:10:22Z |
| publishDate | 2007 |
| record_format | dspace |
| spelling | oxford-uuid:ef47c96c-eca1-4c86-93ab-7ca4981a09422022-03-27T11:39:04ZA statistical quasiclassical trajectory model for atom-diatom insertion reactions.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:ef47c96c-eca1-4c86-93ab-7ca4981a0942EnglishSymplectic Elements at Oxford2007Aoiz, FSáez Rábanos, VGonzález-Lezana, TManolopoulos, DA statistical model based on the quasiclassical trajectory method is presented in this work for atom-diatom insertion reactions. The basic difference between this and the corresponding statistical quantum model (SQM) lies in the fact that trajectories instead of wave functions are propagated in the entrance and exit channels. Other than this the two formulations are entirely similar. In particular, it is shown that conservation of parity can be taken into account in a natural and precise way in the statistical quasiclassical trajectory (SQCT) model. Additionally, the SQCT model complies with the principle of detailed balance and overcomes the problem of the zero point energy in the products. As a test, the model is applied to the H3+ and H+D2 exchange reactions. The excellent agreement between the SQCT and SQM results, especially in the case of the differential cross sections, indicates that the effect of tunneling through the centrifugal barrier is negligible. The effect of ignoring quantum mechanical parity conservation is also investigated. |
| spellingShingle | Aoiz, F Sáez Rábanos, V González-Lezana, T Manolopoulos, D A statistical quasiclassical trajectory model for atom-diatom insertion reactions. |
| title | A statistical quasiclassical trajectory model for atom-diatom insertion reactions. |
| title_full | A statistical quasiclassical trajectory model for atom-diatom insertion reactions. |
| title_fullStr | A statistical quasiclassical trajectory model for atom-diatom insertion reactions. |
| title_full_unstemmed | A statistical quasiclassical trajectory model for atom-diatom insertion reactions. |
| title_short | A statistical quasiclassical trajectory model for atom-diatom insertion reactions. |
| title_sort | statistical quasiclassical trajectory model for atom diatom insertion reactions |
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