Approximate hindered asymmetric top wavefunctions for atom–diatomic molecule reactions

Abstract

A method for quickly computing approximate hindered asymmetric top rotational wavefunctions suitable for input to the close‐coupled scattering equations for one‐path atom–diatom collisions is outlined. An approximate form of the Coriolis‐asymmetry coupling operator is used before diagonalization of the asymmetric top Hamiltonian in the free rotor basis. Correlation diagrams and wavefunction density plots are shown for a model one‐path reaction. Errors made in the approximation are discussed by comparison of the approximate rotor energies with the near exact values.