Quantum mechanical scattering calculations on a spline-fitted ab initio surface: the He + H⁺₂ (ν=0, 1, 2)→HeH⁺ + H reaction

Abstract

All-channel time-dependent quantum mechanical reaction probabilities are reported for the collinear He+H⁺₂(ν=0, 1, 2)→HeH⁺+H reaction at a total energy of 1.2 eV on previously reported diatomics-in-molecule (DIM) and spline fitted ab initio (SAI) surfaces. These results are in agreement with the previous quasiclassical trajectory results in that there is vibrational enhancement of the reaction probability on the SAI surface but not on the DIM surface. This agreement lends support to our previously drawn conclusion that small differences in the potential-energy surface can lead to substantially different dynamic results.