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Article Dans Une Revue Chemical Physics Letters Année : 2014

Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction

Résumé

We report the first theoretical determination of cross sections and rate constants for the Si + OH → SiO + H reaction based on dynamics calculations. Quasi-classical trajectory calculations have been carried out for several rotational states of OH using an ab initio potential energy surface recently developed for the X2A′ ground electronic state of SiOH/HSiO. The cross sections behave with collision energies as expected for a barrierless reaction and are slightly sensitive to the rotational excitation of OH. The thermal rate constants evaluated over the range 10–1000 K show a marked temperature dependence below 200 K with a maximum value of 4.3 × 10−10 cm3 s−1 at 20 K.
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Dates et versions

hal-01230998 , version 1 (19-11-2015)

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Alejandro Rivero-Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville. Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction. Chemical Physics Letters, 2014, 610-611, pp.335. ⟨10.1016/j.cplett.2014.07.011⟩. ⟨hal-01230998⟩
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