화학공학소재연구정보센터
Chemical Physics Letters, Vol.467, No.1-3, 28-31, 2008
Ab initio treatment of charge transfer in CS+ molecular system
The charge transfer process C+(2s(2)2p)P-2 + S(3s(2)3p(4))P-3 -> C(2s(2)2p(2))P-3 + S+(3s(2)3p(3))S-4 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 x 10 (9) cm(3) s (1) [1] between 10 K and 41000 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. (C) 2008 Published by Elsevier B. V.