Construction of interpolated potential energy surfaces using constrained dynamics: Application to rotational inelastic scattering

Abstract

An established method for constructing molecular potential energy surfaces by interpolation of ab initio data has been coupled with a new approach to sampling molecular configurations which uses constrained classical dynamics. To illustrate this approach, model surfaces for the scattering of two rigid diatomic molecules are derived and shown to accurately predict rotational inelastic scattering cross sections.