Approximate hindered asymmetric top wavefunctions for atom–diatomic molecule reactions

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.