Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces
The statistical adiabatic channel model has been used to calculate rate coefficients for the reaction between H atoms and FO radicals on potential energy surfaces based on density functional theory and ab initio calculations between 200 and 1000 K. The rate coefficient calculated at 300 K with the a...
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| Formato: | Articulo |
| Lenguaje: | Inglés |
| Publicado: |
2000
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/138299 |
| Aporte de: |
| Sumario: | The statistical adiabatic channel model has been used to calculate rate coefficients for the reaction between H atoms and FO radicals on potential energy surfaces based on density functional theory and ab initio calculations between 200 and 1000 K. The rate coefficient calculated at 300 K with the ab initio potential is in good agreement with a recently reported experimental value. |
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