Ab initio potential energy surfaces describing the interaction of CH(X-2 Pi) with H-2

摘要

We have determined four-dimensional ab initio quasi-diabatic potential energy surfaces describing the interaction of CH(X-2 Pi) with H-2, under the assumption of fixed CH and H-2 inter-nuclear separations. These calculations employed the multi-reference configuration interaction method [MRCISD+ Q(Davidson)]. The computed points were fit to an analytical form suitable for time-independent quantum scattering calculations of rotationally inelastic cross sections and rate constants. Published by AIP Publishing.