Abstract
Abstract We investigate the performance of an atomic mean-field approximation to the spin–orbit interaction Hamiltonian in calculations of phosphorescence radiative lifetimes. A comparison of the performance of the mean-field approximation with the full spin–orbit interaction operator is made for the phosphorescent radiative lifetimes of the 3 B 1u excited state of ethylene perturbed by an external halogen ion, and for the 3 A 1 and 3 B 1 excited states in mono- and di-halogen-substituted pyridines. The mean-field approximation is shown to give excellent results compared to calculations with the full one- and two-electron spin–orbit integrals.
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