Potential energy surfaces and dynamics for the reactions between C(3P) and H3+(1A1′)

Abstract

Ab initio MCSCF/6−31G** adiabatic potential energy surfaces have been determined for both the ground and first excited states of triplet CH3+. Classical trajectory studies of the collision of C(3P) with H3+(1A1′) on both surfaces yield an overall rate coefficient of 2.1×10−9 cm3 s−1 for the formation of CH+ (3Π)+H2 at 10 K, in good agreement with earlier work. A rate coefficient of 4.9×10−11 cm3 s−1 at 10 K has been determined for the previously unknown reaction which produces CH2+(2A1)+H. The properties of the reaction products are examined and the accuracy of the potential energy surfaces is investigated.