Approximate hindered asymmetric top wavefunctions for atomndash;diatomic molecule reactions

摘要

A method for quickly computing approximate hindered asymmetric top rotational wavefunctions suitable for input to the closehyphen;coupled scattering equations for onehyphen;path atomndash;diatom collisions is outlined. An approximate form of the Coriolishyphen;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 onehyphen;path reaction. Errors made in the approximation are discussed by comparison of the approximate rotor energies with the near exact values.