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Statistical Adiabatic Channel Model Calculations of the Reaction of H Atoms and FO Radicals on Ab Initio Potential Energy Surfaces |
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| Authors: | C.J. Cobos |
| Affiliation: | (1) Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CONICET, CICBA, Casilla de Correo 16, Sucursal 4, 1900 La Plata, Argentina |
| Abstract: | 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. |
| Keywords: | Rate coefficient statistical adiabatic channel model potential energy surface FO radical |
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