A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics
| Autor: | Cecilia Coletti, Leonardo Pacifici, Fernando Pirani, Carles Martí, Antonio Laganà |
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| Rok vydání: | 2021 |
| Předmět: |
Physics
Range (particle radiation) Dynamics (mechanics) General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Collision 01 natural sciences 0104 chemical sciences Potential energy surface Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics 0210 nano-technology Quantum |
| Zdroj: | Chemical Physics Letters. 769:138404 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2021.138404 |
| Popis: | The paper discusses an extension of the time-dependent quantum–classical technique to the calculation of the OH + H2 diatom–diatom collision properties in order to compute rate coefficients and probabilities of reactive and inelastic processes. Particular emphasis is given to the discussion of the effect of the long range tail of the potential energy surface on the calculation of probabilities and rate coefficients. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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