Ab initio treatment of charge transfer in CS+ molecular system - Archive ouverte HAL
Article Dans Une Revue Chemical Physics Letters Année : 2008

Ab initio treatment of charge transfer in CS+ molecular system

Résumé

The charge transfer process C+(2s22p)2P + S(3s23p4)3P → C(2s22p2)3P + S+(3s23p3)4S is important in the modellisation of the interstellar medium chemistry. The rate constant generally used in the astrochemical models for the C+ + S → C + S+ reaction is 1.5 × 10−9 cm3 s−1 [1] between 10 K and 41 000 K, but it remains uncertain for such a large domain of temperature. Since no precise calculation has been ever performed for this process, we have undertaken the first complete ab initio molecular treatment of this collision, followed by a semi-classical dynamics. The results suggest that the rate constant adopted in astrochemical models might be overestimated.

Dates et versions

hal-00356524 , version 1 (27-01-2009)

Identifiants

Citer

Marie-Christine Bacchus-Montabonel, D. Talbi. Ab initio treatment of charge transfer in CS+ molecular system. Chemical Physics Letters, 2008, Volume 467, Issues 1-3, pp.Pages 28-31. ⟨10.1016/j.cplett.2008.10.077⟩. ⟨hal-00356524⟩
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